1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14ClNO2 — CID 3159621

IUPAC1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKeyAFFQKOXRJTVUEF-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.39
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3159621) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3159621
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKeyAFFQKOXRJTVUEF-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
N-Benzyl-L-proline
CID 728719
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
2-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
3-(4-Chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 5100362
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
(2R,4R)-4-Amino-1-(4-chloro-benzyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302932
N-Benzyl-DL-proline
CID 562952

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3159621) is 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AFFQKOXRJTVUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).