(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C12H11ClFNO3 — CID 94471729

IUPAC(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H11ClFNO3/c13-9-3-7(1-2-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18)/t8-/m1/s1
InChIKeyUHJNUKFLVIDSMN-MRVPVSSYSA-N
MW271.67 g/mol
LogP1.91
Rot. Bonds3

About (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94471729) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94471729
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H11ClFNO3/c13-9-3-7(1-2-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18)/t8-/m1/s1
InChIKeyUHJNUKFLVIDSMN-MRVPVSSYSA-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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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 103038424
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 9147001
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
[1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682061
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-one
CID 143955885

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 94471729) is (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UHJNUKFLVIDSMN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-9-3-7(1-2-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18)/t8-/m1/s1.
What are the key properties of (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-[(3-chloro-4-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 (3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94471729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).