1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

C13H16FNO2 — CID 65056522

IUPAC1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(F)ccc1CN1CCCC1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9-7-11(14)5-4-10(9)8-15-6-2-3-12(15)13(16)17/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyWSQVFLKJMOMCCV-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.18
Rot. Bonds3

About 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 65056522) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID65056522
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(F)ccc1CN1CCCC1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9-7-11(14)5-4-10(9)8-15-6-2-3-12(15)13(16)17/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyWSQVFLKJMOMCCV-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440024
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 65056522) is 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1cc(F)ccc1CN1CCCC1C(=O)O.
What is the InChIKey of 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WSQVFLKJMOMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-7-11(14)5-4-10(9)8-15-6-2-3-12(15)13(16)17/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65056522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).