3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid

C16H23NO2 — CID 82133126

IUPAC3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)N2CCCCC2C)c1
InChIInChI=1S/C16H23NO2/c1-12-6-5-8-14(10-12)15(11-16(18)19)17-9-4-3-7-13(17)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)
InChIKeyBZOKRBJYLMGTKP-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.39
Rot. Bonds4

About 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid

3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid (PubChem CID 82133126) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
PubChem CID82133126
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)N2CCCCC2C)c1
InChIInChI=1S/C16H23NO2/c1-12-6-5-8-14(10-12)15(11-16(18)19)17-9-4-3-7-13(17)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)
InChIKeyBZOKRBJYLMGTKP-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133125
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63075093
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 82747736
2-(3-ethoxyphenyl)-2-(2-methylpiperidin-1-yl)acetic acid
CID 84748280
N-cyclopentyl-3-(3-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342997
2-methyl-5-[(S)-(3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 11906420
2-(2-methylpiperidin-1-yl)-2-(3-propan-2-yloxyphenyl)acetic acid
CID 84751470
N-(2-methoxy-5-methylphenyl)-2-(2-methylpiperidin-1-yl)-2-phenylacetamide
CID 3636513

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid (CID 82133126) is 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid is Cc1cccc(C(CC(=O)O)N2CCCCC2C)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
The InChIKey is BZOKRBJYLMGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-6-5-8-14(10-12)15(11-16(18)19)17-9-4-3-7-13(17)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid is sourced from PubChem (CID 82133126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).