1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid

C14H16N2O2 — CID 55025142

IUPAC1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(C#N)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H16N2O2/c1-10-8-11(9-15)2-3-13(10)16-6-4-12(5-7-16)14(17)18/h2-3,8,12H,4-7H2,1H3,(H,17,18)
InChIKeyGPDLUVWNRHOMMB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.17
Rot. Bonds2

About 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid

1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid (PubChem CID 55025142) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
PubChem CID55025142
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(C#N)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H16N2O2/c1-10-8-11(9-15)2-3-13(10)16-6-4-12(5-7-16)14(17)18/h2-3,8,12H,4-7H2,1H3,(H,17,18)
InChIKeyGPDLUVWNRHOMMB-UHFFFAOYSA-N
XLogP2.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 68649224
1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid
CID 82537845
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid (CID 55025142) is 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid is Cc1cc(C#N)ccc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid?
The InChIKey is GPDLUVWNRHOMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-8-11(9-15)2-3-13(10)16-6-4-12(5-7-16)14(17)18/h2-3,8,12H,4-7H2,1H3,(H,17,18).
What are the key properties of 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid?
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 55025142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).