1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid

C16H20N2O2 — CID 104599037

IUPAC1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC(c1ccc(C#N)cc1)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-12(14-7-5-13(11-17)6-8-14)18-10-4-3-9-16(18,2)15(19)20/h5-8,12H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyYMGXSLGULHKHQP-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.95
Rot. Bonds3

About 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid

1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104599037) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104599037
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC(c1ccc(C#N)cc1)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-12(14-7-5-13(11-17)6-8-14)18-10-4-3-9-16(18,2)15(19)20/h5-8,12H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyYMGXSLGULHKHQP-UHFFFAOYSA-N
XLogP2.95
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

1-[1-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071128
1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599079
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
1-[1-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071323
2-methyl-1-(1-phenylbutyl)piperidine-2-carboxylic acid
CID 104599033
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071230
2-methyl-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 78011341
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
1-(3-amino-2-phenylpropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597324
1-[1-(3-chlorophenyl)propyl]-2-methylpiperidine-2-carboxylic acid
CID 104599302

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid (CID 104599037) is 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid is CC(c1ccc(C#N)cc1)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is YMGXSLGULHKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(14-7-5-13(11-17)6-8-14)18-10-4-3-9-16(18,2)15(19)20/h5-8,12H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).