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

C15H18N2O2 — CID 106744930

IUPAC1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-11-8-14(15(18)19)6-7-17(11)10-13-4-2-12(9-16)3-5-13/h2-5,11,14H,6-8,10H2,1H3,(H,18,19)
InChIKeyNQFHOGMCJKLSCA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.24
Rot. Bonds3

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

1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106744930) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106744930
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-11-8-14(15(18)19)6-7-17(11)10-13-4-2-12(9-16)3-5-13/h2-5,11,14H,6-8,10H2,1H3,(H,18,19)
InChIKeyNQFHOGMCJKLSCA-UHFFFAOYSA-N
XLogP2.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
1-[(3-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745068
1-[(4-carbamoylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745166
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824
1-[(3-hydroxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745067
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745130
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106744930) is 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is NQFHOGMCJKLSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-8-14(15(18)19)6-7-17(11)10-13-4-2-12(9-16)3-5-13/h2-5,11,14H,6-8,10H2,1H3,(H,18,19).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106744930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).