3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid

C14H22N2O2 — CID 66697443

IUPAC3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid
SMILESN#CCC1CC(C2CCCCC2)CN(C(=O)O)C1
InChIInChI=1S/C14H22N2O2/c15-7-6-11-8-13(10-16(9-11)14(17)18)12-4-2-1-3-5-12/h11-13H,1-6,8-10H2,(H,17,18)
InChIKeyHTQCMMQUEPUDOP-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.10
Rot. Bonds2

About 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid

3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid (PubChem CID 66697443) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid
PubChem CID66697443
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid
SMILESN#CCC1CC(C2CCCCC2)CN(C(=O)O)C1
InChIInChI=1S/C14H22N2O2/c15-7-6-11-8-13(10-16(9-11)14(17)18)12-4-2-1-3-5-12/h11-13H,1-6,8-10H2,(H,17,18)
InChIKeyHTQCMMQUEPUDOP-UHFFFAOYSA-N
XLogP3.10
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid?
The IUPAC name of 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid (CID 66697443) is 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid is N#CCC1CC(C2CCCCC2)CN(C(=O)O)C1.
What is the InChIKey of 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid?
The InChIKey is HTQCMMQUEPUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c15-7-6-11-8-13(10-16(9-11)14(17)18)12-4-2-1-3-5-12/h11-13H,1-6,8-10H2,(H,17,18).
What are the key properties of 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid?
3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66697443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).