1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C13H14ClNO3 — CID 106864502

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)CC2=O)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-8-2-3-9(11(14)4-8)6-15-7-10(13(17)18)5-12(15)16/h2-4,10H,5-7H2,1H3,(H,17,18)
InChIKeyRXOIGRWTHWXHJM-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.08
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 106864502) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID106864502
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)CC2=O)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-8-2-3-9(11(14)4-8)6-15-7-10(13(17)18)5-12(15)16/h2-4,10H,5-7H2,1H3,(H,17,18)
InChIKeyRXOIGRWTHWXHJM-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
1-benzyl-N-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 143820682
N-[(2-chloro-4-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 143820684
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711841
1-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78758974
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 106864502) is 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(CN2CC(C(=O)O)CC2=O)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RXOIGRWTHWXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8-2-3-9(11(14)4-8)6-15-7-10(13(17)18)5-12(15)16/h2-4,10H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106864502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).