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

C14H18FNO2 — CID 24904719

IUPAC(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cc(CN2CCC[C@H](C(=O)O)C2)ccc1F
InChIInChI=1S/C14H18FNO2/c1-10-7-11(4-5-13(10)15)8-16-6-2-3-12(9-16)14(17)18/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyHYMVMRCZZKMZKA-LBPRGKRZSA-N
MW251.30 g/mol
LogP2.43
Rot. Bonds3

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

(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 24904719) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID24904719
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cc(CN2CCC[C@H](C(=O)O)C2)ccc1F
InChIInChI=1S/C14H18FNO2/c1-10-7-11(4-5-13(10)15)8-16-6-2-3-12(9-16)14(17)18/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyHYMVMRCZZKMZKA-LBPRGKRZSA-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

Skf 89976
CID 92409
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
1-(4-Fluorobenzoyl)piperidine-3-carboxylic acid
CID 4713643
Ethyl 1-(2-fluorobenzyl)piperidine-3-carboxylate
CID 2838130
(R,E)-1-(4-(2-fluorophenyl)-4-o-tolylbut-3-enyl)piperidine-3-carboxylic acid
CID 50941729
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53318587
(3R)-1-[(E)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318650
(3R)-1-[(E)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318700
(3R)-1-[4,4-bis(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321158
(3R)-1-[(E)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321160
1-(4,4-Diphenylbut-3-enyl)-3-fluoropiperidine-3-carboxylic acid
CID 53321217

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 24904719) is (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cc(CN2CCC[C@H](C(=O)O)C2)ccc1F.
What is the InChIKey of (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HYMVMRCZZKMZKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-7-11(4-5-13(10)15)8-16-6-2-3-12(9-16)14(17)18/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid?
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-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 (3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 24904719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).