tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate

C17H28N2O2 — CID 57345862

IUPACtert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C17H28N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h13-15H,4-11H2,1-3H3
InChIKeyQOCOQICNCWFZCK-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate

tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate (PubChem CID 57345862) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate
PubChem CID57345862
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nametert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C17H28N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h13-15H,4-11H2,1-3H3
InChIKeyQOCOQICNCWFZCK-UHFFFAOYSA-N
XLogP3.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate (CID 57345862) is tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCC(C#N)CC2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate?
The InChIKey is QOCOQICNCWFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h13-15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate?
tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate is sourced from PubChem (CID 57345862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).