(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

C12H11ClFNO3 — CID 95358867

IUPAC(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFNO3/c1-15-10(16)5-7(12(17)18)11(15)6-2-3-8(13)9(14)4-6/h2-4,7,11H,5H2,1H3,(H,17,18)/t7-,11-/m0/s1
InChIKeyGQIGTTZARNEUHS-CPCISQLKSA-N
MW271.68 g/mol
LogP2.08
Rot. Bonds2

About (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95358867) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95358867
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Name(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFNO3/c1-15-10(16)5-7(12(17)18)11(15)6-2-3-8(13)9(14)4-6/h2-4,7,11H,5H2,1H3,(H,17,18)/t7-,11-/m0/s1
InChIKeyGQIGTTZARNEUHS-CPCISQLKSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94772115
cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677185
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 95328761
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139
(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94769672
2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 83240953
3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007828
2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 175389640
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337062

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 95358867) is (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GQIGTTZARNEUHS-CPCISQLKSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-15-10(16)5-7(12(17)18)11(15)6-2-3-8(13)9(14)4-6/h2-4,7,11H,5H2,1H3,(H,17,18)/t7-,11-/m0/s1.
What are the key properties of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 271.68 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95358867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).