1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C13H14FNO3 — CID 168691160

IUPAC1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(F)cc(CN2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C13H14FNO3/c1-8-2-9(4-11(14)3-8)6-15-7-10(13(17)18)5-12(15)16/h2-4,10H,5-7H2,1H3,(H,17,18)
InChIKeyQSBDORXCLMHIHV-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.57
Rot. Bonds3

About 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691160) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691160
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(F)cc(CN2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C13H14FNO3/c1-8-2-9(4-11(14)3-8)6-15-7-10(13(17)18)5-12(15)16/h2-4,10H,5-7H2,1H3,(H,17,18)
InChIKeyQSBDORXCLMHIHV-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
4-(bromomethyl)-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 168504623
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
(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-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 115980744
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691160) is 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(F)cc(CN2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QSBDORXCLMHIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-2-9(4-11(14)3-8)6-15-7-10(13(17)18)5-12(15)16/h2-4,10H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).