1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H12ClNO5 — CID 168690794

IUPAC1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(Cl)cc(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C13H12ClNO5/c1-20-13(19)7-2-9(14)5-10(3-7)15-6-8(12(17)18)4-11(15)16/h2-3,5,8H,4,6H2,1H3,(H,17,18)
InChIKeyIRDLIRSXMCDVML-UHFFFAOYSA-N
MW297.69 g/mol
LogP1.56
Rot. Bonds3

About 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690794) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690794
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(Cl)cc(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C13H12ClNO5/c1-20-13(19)7-2-9(14)5-10(3-7)15-6-8(12(17)18)4-11(15)16/h2-3,5,8H,4,6H2,1H3,(H,17,18)
InChIKeyIRDLIRSXMCDVML-UHFFFAOYSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684387
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
methyl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189474
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690794) is 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is COC(=O)c1cc(Cl)cc(N2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IRDLIRSXMCDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-20-13(19)7-2-9(14)5-10(3-7)15-6-8(12(17)18)4-11(15)16/h2-3,5,8H,4,6H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 297.69 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).