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

C16H23NO2 — CID 82133125

IUPAC3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)N1CCCCC1C
InChIInChI=1S/C16H23NO2/c1-12-7-3-4-9-14(12)15(11-16(18)19)17-10-6-5-8-13(17)2/h3-4,7,9,13,15H,5-6,8,10-11H2,1-2H3,(H,18,19)
InChIKeyNRBWKXGGRIJWTC-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.39
Rot. Bonds4

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

3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid (PubChem CID 82133125) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
PubChem CID82133125
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)N1CCCCC1C
InChIInChI=1S/C16H23NO2/c1-12-7-3-4-9-14(12)15(11-16(18)19)17-10-6-5-8-13(17)2/h3-4,7,9,13,15H,5-6,8,10-11H2,1-2H3,(H,18,19)
InChIKeyNRBWKXGGRIJWTC-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 ≤ 500261.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133126
4-(2-fluorophenyl)-4-(2-methylpiperidin-1-yl)butan-2-one
CID 82133502
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 50877545
1-[1-(2-methylphenyl)propyl]piperidine-4-carboxylic acid
CID 4681970
3-(2-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 64526440
2-(2,5-dimethylphenyl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 54977741
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
3-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylpropanoic acid
CID 82134042
2-(2,4-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanamine
CID 62331932
3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63075093

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
The IUPAC name of 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid (CID 82133125) is 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid is Cc1ccccc1C(CC(=O)O)N1CCCCC1C.
What is the InChIKey of 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
The InChIKey is NRBWKXGGRIJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-3-4-9-14(12)15(11-16(18)19)17-10-6-5-8-13(17)2/h3-4,7,9,13,15H,5-6,8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid?
3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid has a molecular weight of 261.36 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-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid is sourced from PubChem (CID 82133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).