C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)

Basic Information:

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Product Detail

Product Tags

Physical properties

Key Physical Properties	Value	Condition
Molecular Weight	339.39	-
Boiling Point (Predicted)	549.8±40.0 °C	Press: 760 Torr
Density (Predicted)	1.318±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	14.53±0.40	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomeric SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Other Names for this Substance
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol

Predicted Properties

Properties available

Biological

Chemical

Density

Lipinski

Structure Related

Thermal

Biological

Property	Value	Condition	Source
Bioconcentration Factor	49.6	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Value	Condition	Source
Koc	569	pH 1; Temp: 25 °C	(1) ACD
Koc	569	pH 2; Temp: 25 °C	(1) ACD
Koc	569	pH 3; Temp: 25 °C	(1) ACD
Koc	569	pH 4; Temp: 25 °C	(1) ACD
Koc	569	pH 5; Temp: 25 °C	(1) ACD
Koc	569	pH 6; Temp: 25 °C	(1) ACD
Koc	569	pH 7; Temp: 25 °C	(1) ACD
Koc	569	pH 8; Temp: 25 °C	(1) ACD
Koc	569	pH 9; Temp: 25 °C	(1) ACD
Koc	569	pH 10; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
logD	2.53	pH 1; Temp: 25 °C	(1) ACD
logD	2.53	pH 2; Temp: 25 °C	(1) ACD
logD	2.53	pH 3; Temp: 25 °C	(1) ACD
logD	2.53	pH 4; Temp: 25 °C	(1) ACD
logD	2.53	pH 5; Temp: 25 °C	(1) ACD
logD	2.53	pH 6; Temp: 25 °C	(1) ACD
logD	2.53	pH 7; Temp: 25 °C	(1) ACD
logD	2.53	pH 8; Temp: 25 °C	(1) ACD
logD	2.53	pH 9; Temp: 25 °C	(1) ACD
logD	2.53	pH 10; Temp: 25 °C	(1) ACD
logP	2.534±0.636	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	0.078 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	0.078 g/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	2.3 x 10-4 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 8; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Molar Solubility	2.3 x 10-4 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	2.3 x 10-4 mol/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molecular Weight	339.39
pKa	14.53±0.40	Most Acidic Temp: 25 °C	(1) ACD
pKa	-3.10±0.60	Most Basic Temp: 25 °C	(1) ACD
Vapor Pressure	6.35 x 10-13 Torr	Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.318±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	257.3±3.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	6		(1) ACD
H Acceptors	5		(1) ACD
H Donors	2		(1) ACD
H Donor/Acceptor Sum	7		(1) ACD
logP	2.534±0.636	Temp: 25 °C	(1) ACD
Molecular Weight	339.39

Structure Related

Property	Value	Condition	Source
Polar Surface Area	70.0 A2	(1) ACD

Thermal

Property	Value	Condition	Source
Boiling Point	549.8±40.0 °C	Press: 760 Torr	(1) ACD
Enthalpy of Vaporization	87.32±3.0 kJ/mol	Press: 760 Torr	(1) ACD
Flash Point	286.3±27.3 °C		(1) ACD