(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid

C12H12ClNO3 — CID 42260725

IUPAC(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO3/c1-7-2-3-8(6-9(7)13)14-10(12(16)17)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyXGJKGKDGRITIJF-JTQLQIEISA-N
MW253.68 g/mol
LogP2.23
Rot. Bonds2

About (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 42260725) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID42260725
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO3/c1-7-2-3-8(6-9(7)13)14-10(12(16)17)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyXGJKGKDGRITIJF-JTQLQIEISA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-methyl-3-pyridinyl)-5-oxopyrrolidine-2-carboxylic acid
CID 171100779
1-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67775079
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 117003708
(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 67774880
N-(5-chloro-2-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373823
methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
1-(4-methylphenyl)-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110373773
(2S)-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 67456864
5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 68755890
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
1-(3-chloro-4-methylphenyl)pyrrolidine-3-carboxamide
CID 117008174
(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67774991

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid (CID 42260725) is (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid is Cc1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is XGJKGKDGRITIJF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7-2-3-8(6-9(7)13)14-10(12(16)17)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 253.68 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 42260725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).