1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C12H12ClNO3 — CID 2739199

IUPAC1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
InChIKeyPUUMWLAHRHUIBU-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.77
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2739199) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2739199
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
InChIKeyPUUMWLAHRHUIBU-UHFFFAOYSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 2739199) is 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PUUMWLAHRHUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 253.68 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2739199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).