(2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C12H11Cl2NO3 — CID 3042464

IUPAC(2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3/c13-8-2-1-7(9(14)5-8)6-15-10(12(17)18)3-4-11(15)16/h1-2,5,10H,3-4,6H2,(H,17,18)/t10-/m0/s1
InChIKeyVJFCMJBJUAUWEI-JTQLQIEISA-N
MW288.13 g/mol
LogP2.57
Rot. Bonds3

About (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 3042464) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID3042464
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name(2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3/c13-8-2-1-7(9(14)5-8)6-15-10(12(17)18)3-4-11(15)16/h1-2,5,10H,3-4,6H2,(H,17,18)/t10-/m0/s1
InChIKeyVJFCMJBJUAUWEI-JTQLQIEISA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.57
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
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
(S)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 10900113
(2S)-N-[(2,4-dichlorophenyl)methyl]-N,1-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 49865011
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
(R)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 23390401
(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-(2,6-dichloro-benzyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302686
(2R,4R)-4-Amino-1-(2,4-dichloro-benzyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302896

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 3042464) is (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is VJFCMJBJUAUWEI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-8-2-1-7(9(14)5-8)6-15-10(12(17)18)3-4-11(15)16/h1-2,5,10H,3-4,6H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 288.13 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3042464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).