6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid

C12H11ClN2O5 — CID 168694941

IUPAC6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
SMILESCOC(=O)C1CC(=O)N(c2nc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C12H11ClN2O5/c1-20-12(19)6-4-9(16)15(5-6)10-7(11(17)18)2-3-8(13)14-10/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyZKFDWQHMARULKG-UHFFFAOYSA-N
MW298.68 g/mol
LogP0.96
Rot. Bonds3

About 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid

6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 168694941) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
PubChem CID168694941
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
SMILESCOC(=O)C1CC(=O)N(c2nc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C12H11ClN2O5/c1-20-12(19)6-4-9(16)15(5-6)10-7(11(17)18)2-3-8(13)14-10/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyZKFDWQHMARULKG-UHFFFAOYSA-N
XLogP0.96
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695406
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694987
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid (CID 168694941) is 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid is COC(=O)C1CC(=O)N(c2nc(Cl)ccc2C(=O)O)C1.
What is the InChIKey of 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is ZKFDWQHMARULKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-20-12(19)6-4-9(16)15(5-6)10-7(11(17)18)2-3-8(13)14-10/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 298.68 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 168694941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).