2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid

C13H12ClNO5 — CID 168694649

IUPAC2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cl)c(C(=O)O)c2)C1
InChIInChI=1S/C13H12ClNO5/c1-20-13(19)7-4-11(16)15(6-7)8-2-3-10(14)9(5-8)12(17)18/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyBDWLXXWGAQURIK-UHFFFAOYSA-N
MW297.69 g/mol
LogP1.56
Rot. Bonds3

About 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid

2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168694649) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168694649
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cl)c(C(=O)O)c2)C1
InChIInChI=1S/C13H12ClNO5/c1-20-13(19)7-4-11(16)15(6-7)8-2-3-10(14)9(5-8)12(17)18/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyBDWLXXWGAQURIK-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 (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879671
methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50896105
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168694941
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168694649) is 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid is COC(=O)C1CC(=O)N(c2ccc(Cl)c(C(=O)O)c2)C1.
What is the InChIKey of 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is BDWLXXWGAQURIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-20-13(19)7-4-11(16)15(6-7)8-2-3-10(14)9(5-8)12(17)18/h2-3,5,7H,4,6H2,1H3,(H,17,18).
What are the key properties of 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic 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 2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168694649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).