1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid

C14H18FNO2 — CID 4022885

IUPAC1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(F)cc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H18FNO2/c1-10-6-11(8-13(15)7-10)9-16-4-2-12(3-5-16)14(17)18/h6-8,12H,2-5,9H2,1H3,(H,17,18)
InChIKeyNIPQIGDHNZCTTQ-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.43
Rot. Bonds3

About 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4022885) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4022885
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(F)cc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H18FNO2/c1-10-6-11(8-13(15)7-10)9-16-4-2-12(3-5-16)14(17)18/h6-8,12H,2-5,9H2,1H3,(H,17,18)
InChIKeyNIPQIGDHNZCTTQ-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691160
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
1-[[3-ethyl-5-[(4-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxylic acid
CID 140698445
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163311131
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
1-[2-(3-fluoro-5-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103255963
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
CID 82473036
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 4022885) is 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid is Cc1cc(F)cc(CN2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NIPQIGDHNZCTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-6-11(8-13(15)7-10)9-16-4-2-12(3-5-16)14(17)18/h6-8,12H,2-5,9H2,1H3,(H,17,18).
What are the key properties of 1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 2.43, 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 4022885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).