(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid

C14H18ClNO2 — CID 57299733

IUPAC(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1CCN(Cc2cccc(Cl)c2)[C@@H]1C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-2-11-6-7-16(13(11)14(17)18)9-10-4-3-5-12(15)8-10/h3-5,8,11,13H,2,6-7,9H2,1H3,(H,17,18)/t11?,13-/m0/s1
InChIKeyABJOTCMLGUGRBG-YUZLPWPTSA-N
MW267.76 g/mol
LogP3.03
Rot. Bonds4

About (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid

(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 57299733) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID57299733
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1CCN(Cc2cccc(Cl)c2)[C@@H]1C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-2-11-6-7-16(13(11)14(17)18)9-10-4-3-5-12(15)8-10/h3-5,8,11,13H,2,6-7,9H2,1H3,(H,17,18)/t11?,13-/m0/s1
InChIKeyABJOTCMLGUGRBG-YUZLPWPTSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 57299733) is (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid is CCC1CCN(Cc2cccc(Cl)c2)[C@@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is ABJOTCMLGUGRBG-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-11-6-7-16(13(11)14(17)18)9-10-4-3-5-12(15)8-10/h3-5,8,11,13H,2,6-7,9H2,1H3,(H,17,18)/t11?,13-/m0/s1.
What are the key properties of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 267.76 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57299733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).