4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid

C16H23NO2 — CID 124778661

IUPAC4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid
SMILESC[C@@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-13-12-17(10-5-8-16(18)19)11-9-15(13)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyWGQMQPHCCOLJHT-UKRRQHHQSA-N
MW261.37 g/mol
LogP2.98
Rot. Bonds5

About 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid

4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid (PubChem CID 124778661) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid
PubChem CID124778661
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid
SMILESC[C@@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-13-12-17(10-5-8-16(18)19)11-9-15(13)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyWGQMQPHCCOLJHT-UKRRQHHQSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Skf 89976
CID 92409
Meperidine acid
CID 101106
2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
1-(2-Phenylacetyl)piperidine-4-carboxylic acid
CID 280747
1-(3-Phenylpropanoyl)piperidine-4-carboxylic acid
CID 2813193
Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
N-(1-Methyl-piperidin-4-yl)-N-phenethyl-succinamic acid
CID 24746964
1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
CID 6917797
1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
[1-(4,4-Diphenyl-but-3-enyl)-pyrrolidin-3-yl]-acetic acid
CID 9927708

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid (CID 124778661) is 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid is C[C@@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid?
The InChIKey is WGQMQPHCCOLJHT-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-12-17(10-5-8-16(18)19)11-9-15(13)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,19)/t13-,15-/m1/s1.
What are the key properties of 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid?
4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid is sourced from PubChem (CID 124778661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).