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

C13H11FN2O3 — CID 114012420

IUPAC1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(CN2CC(C(=O)O)CC2=O)ccc1F
InChIInChI=1S/C13H11FN2O3/c14-11-2-1-8(3-9(11)5-15)6-16-7-10(13(18)19)4-12(16)17/h1-3,10H,4,6-7H2,(H,18,19)
InChIKeyYBLOSXNJYZFPCA-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.13
Rot. Bonds3

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

1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 114012420) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID114012420
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(CN2CC(C(=O)O)CC2=O)ccc1F
InChIInChI=1S/C13H11FN2O3/c14-11-2-1-8(3-9(11)5-15)6-16-7-10(13(18)19)4-12(16)17/h1-3,10H,4,6-7H2,(H,18,19)
InChIKeyYBLOSXNJYZFPCA-UHFFFAOYSA-N
XLogP1.13
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 103038424
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691160
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95132360
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 114012420) is 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is N#Cc1cc(CN2CC(C(=O)O)CC2=O)ccc1F.
What is the InChIKey of 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YBLOSXNJYZFPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-11-2-1-8(3-9(11)5-15)6-16-7-10(13(18)19)4-12(16)17/h1-3,10H,4,6-7H2,(H,18,19).
What are the key properties of 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 262.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114012420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).