1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid

C17H22N2O2 — CID 63126431

IUPAC1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2cc(C)ccc2C#N)CC1
InChIInChI=1S/C17H22N2O2/c1-3-6-17(16(20)21)7-9-19(10-8-17)15-11-13(2)4-5-14(15)12-18/h4-5,11H,3,6-10H2,1-2H3,(H,20,21)
InChIKeyZIRJUNYEGSUPMP-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.34
Rot. Bonds4

About 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid

1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 63126431) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID63126431
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2cc(C)ccc2C#N)CC1
InChIInChI=1S/C17H22N2O2/c1-3-6-17(16(20)21)7-9-19(10-8-17)15-11-13(2)4-5-14(15)12-18/h4-5,11H,3,6-10H2,1-2H3,(H,20,21)
InChIKeyZIRJUNYEGSUPMP-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid (CID 63126431) is 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2cc(C)ccc2C#N)CC1.
What is the InChIKey of 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is ZIRJUNYEGSUPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-6-17(16(20)21)7-9-19(10-8-17)15-11-13(2)4-5-14(15)12-18/h4-5,11H,3,6-10H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid?
1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).