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

C17H22N2O2 — CID 107926723

IUPAC3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid
SMILESCc1ccc(N2CCCC(C(C)CC(=O)O)C2)c(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-12-5-6-16(15(8-12)10-18)19-7-3-4-14(11-19)13(2)9-17(20)21/h5-6,8,13-14H,3-4,7,9,11H2,1-2H3,(H,20,21)
InChIKeyDEYCTTIHIQMRBX-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.19
Rot. Bonds4

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

3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid (PubChem CID 107926723) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid
PubChem CID107926723
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid
SMILESCc1ccc(N2CCCC(C(C)CC(=O)O)C2)c(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-12-5-6-16(15(8-12)10-18)19-7-3-4-14(11-19)13(2)9-17(20)21/h5-6,8,13-14H,3-4,7,9,11H2,1-2H3,(H,20,21)
InChIKeyDEYCTTIHIQMRBX-UHFFFAOYSA-N
XLogP3.19
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
3-[1-(5-cyano-2-pyridinyl)piperidin-3-yl]butanoic acid
CID 81046783
3-[1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidin-3-yl]butanoic acid
CID 81048188
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927459
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
3-[1-(5-carbamoyl-2-pyridinyl)piperidin-3-yl]butanoic acid
CID 81048957
2-(3-hydroxypiperidin-1-yl)-4-methylbenzonitrile
CID 62308362
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
3-[1-(pyridine-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81046489
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid (CID 107926723) is 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid is Cc1ccc(N2CCCC(C(C)CC(=O)O)C2)c(C#N)c1.
What is the InChIKey of 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid?
The InChIKey is DEYCTTIHIQMRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-5-6-16(15(8-12)10-18)19-7-3-4-14(11-19)13(2)9-17(20)21/h5-6,8,13-14H,3-4,7,9,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid?
3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid has a molecular weight of 286.38 g/mol, XLogP of 3.19, 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-4-methylphenyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 107926723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).