(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13Cl2NO2 — CID 54580791

IUPAC(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2cc(Cl)ccc2Cl)CN1
InChIInChI=1S/C12H13Cl2NO2/c13-9-1-2-10(14)8(5-9)3-7-4-11(12(16)17)15-6-7/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11-/m0/s1
InChIKeyIYXHCLSDHIRLCA-CPCISQLKSA-N
MW274.15 g/mol
LogP2.60
Rot. Bonds3

About (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 54580791) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID54580791
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2cc(Cl)ccc2Cl)CN1
InChIInChI=1S/C12H13Cl2NO2/c13-9-1-2-10(14)8(5-9)3-7-4-11(12(16)17)15-6-7/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11-/m0/s1
InChIKeyIYXHCLSDHIRLCA-CPCISQLKSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-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

Related Compounds

(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
(4S)-4-[(3-fluorophenyl)methyl]-L-Proline hydrochloride
CID 54584744
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-chloro-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10566879
(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 54581819
(2S,4R)-4-(2-Fluorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 2761965
(2S,4R)-4-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 2761970
(4R)-4-((2-Chlorophenyl)methyl)-L-proline--hydrogen chloride (1/1)
CID 2761973
(2S,4R)-4-(2,4-Dichlorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 2762015
(2S,4R)-4-(3-Fluorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 45026930
(3R)-3-Phenyl-L-proline
CID 11217742
3-Phenyl-L-Proline
CID 23531920
3-Phenylproline
CID 3897281

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 54580791) is (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Cc2cc(Cl)ccc2Cl)CN1.
What is the InChIKey of (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IYXHCLSDHIRLCA-CPCISQLKSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-9-1-2-10(14)8(5-9)3-7-4-11(12(16)17)15-6-7/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 274.15 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).