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

C14H16N2O2 — CID 107926576

IUPAC1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
SMILESCc1ccc(N2CCCCC2C(=O)O)c(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-10-5-6-12(11(8-10)9-15)16-7-3-2-4-13(16)14(17)18/h5-6,8,13H,2-4,7H2,1H3,(H,17,18)
InChIKeyBQWHKXBWZHRSBL-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.31
Rot. Bonds2

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

1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid (PubChem CID 107926576) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
PubChem CID107926576
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
SMILESCc1ccc(N2CCCCC2C(=O)O)c(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-10-5-6-12(11(8-10)9-15)16-7-3-2-4-13(16)14(17)18/h5-6,8,13H,2-4,7H2,1H3,(H,17,18)
InChIKeyBQWHKXBWZHRSBL-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
CID 64563921
1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 107926579
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
CID 115534548
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
CID 114016920
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
1-(4-amino-2-cyanophenyl)piperidine-2-carboxamide
CID 54985357
1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107926584
1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidine-2-carboxylic acid
CID 81050172

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid (CID 107926576) is 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid is Cc1ccc(N2CCCCC2C(=O)O)c(C#N)c1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid?
The InChIKey is BQWHKXBWZHRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-5-6-12(11(8-10)9-15)16-7-3-2-4-13(16)14(17)18/h5-6,8,13H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid?
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107926576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).