(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid

C13H16FNO2 — CID 135353805

IUPAC(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CNCC[C@@H]1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8-6-9(14)2-3-10(8)12-7-15-5-4-11(12)13(16)17/h2-3,6,11-12,15H,4-5,7H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyQBINBAZADUNRDE-NWDGAFQWSA-N
MW237.27 g/mol
LogP1.91
Rot. Bonds2

About (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid

(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid (PubChem CID 135353805) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
PubChem CID135353805
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CNCC[C@@H]1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8-6-9(14)2-3-10(8)12-7-15-5-4-11(12)13(16)17/h2-3,6,11-12,15H,4-5,7H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyQBINBAZADUNRDE-NWDGAFQWSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluoro-2-methylphenyl)-3-methylpiperidine
CID 66277962
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 86624554
[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 69359136
4-chloro-N-[(3R,4R)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68930315
2-(5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 81008472
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87724177
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990758
4-[(3,5-dichlorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 69336383
3-(4-fluoro-2-methylphenyl)-4-[(2-fluorophenyl)methoxy]piperidine
CID 11638283

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid (CID 135353805) is (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid is Cc1cc(F)ccc1[C@H]1CNCC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid?
The InChIKey is QBINBAZADUNRDE-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8-6-9(14)2-3-10(8)12-7-15-5-4-11(12)13(16)17/h2-3,6,11-12,15H,4-5,7H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid?
(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 135353805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).