3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid

C16H20N2O2 — CID 107106077

IUPAC3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
SMILESCc1cccc(C#N)c1N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H20N2O2/c1-12-3-2-4-14(11-17)16(12)18-9-7-13(8-10-18)5-6-15(19)20/h2-4,13H,5-10H2,1H3,(H,19,20)
InChIKeyNPXADNPBAALVNV-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.95
Rot. Bonds4

About 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid

3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid (PubChem CID 107106077) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
PubChem CID107106077
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
SMILESCc1cccc(C#N)c1N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H20N2O2/c1-12-3-2-4-14(11-17)16(12)18-9-7-13(8-10-18)5-6-15(19)20/h2-4,13H,5-10H2,1H3,(H,19,20)
InChIKeyNPXADNPBAALVNV-UHFFFAOYSA-N
XLogP2.95
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002596
3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107106197
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid (CID 107106077) is 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid is Cc1cccc(C#N)c1N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid?
The InChIKey is NPXADNPBAALVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-3-2-4-14(11-17)16(12)18-9-7-13(8-10-18)5-6-15(19)20/h2-4,13H,5-10H2,1H3,(H,19,20).
What are the key properties of 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid?
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 107106077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).