(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C12H11ClFNO3 — CID 9146803

IUPAC(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H11ClFNO3/c13-9-2-1-3-10(14)8(9)6-15-5-7(12(17)18)4-11(15)16/h1-3,7H,4-6H2,(H,17,18)/t7-/m0/s1
InChIKeyRNDCNQYSKDYKFP-ZETCQYMHSA-N
MW271.67 g/mol
LogP1.91
Rot. Bonds3

About (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 9146803) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID9146803
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H11ClFNO3/c13-9-2-1-3-10(14)8(9)6-15-5-7(12(17)18)4-11(15)16/h1-3,7H,4-6H2,(H,17,18)/t7-/m0/s1
InChIKeyRNDCNQYSKDYKFP-ZETCQYMHSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 9146803) is (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RNDCNQYSKDYKFP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-9-2-1-3-10(14)8(9)6-15-5-7(12(17)18)4-11(15)16/h1-3,7H,4-6H2,(H,17,18)/t7-/m0/s1.
What are the key properties of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 271.67 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 9146803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).