1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H12ClNO4 — CID 4533987

IUPAC1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKeyQLLPDFKYJGBZCA-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.79
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 4533987) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID4533987
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKeyQLLPDFKYJGBZCA-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 4533987) is 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QLLPDFKYJGBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4533987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).