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

C17H22N2O2 — CID 22492960

IUPACtert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h4-7,15H,8-11H2,1-3H3
InChIKeyCHENFYPIKKZGGZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.67
Rot. Bonds1

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

tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate (PubChem CID 22492960) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
PubChem CID22492960
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h4-7,15H,8-11H2,1-3H3
InChIKeyCHENFYPIKKZGGZ-UHFFFAOYSA-N
XLogP3.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.67
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-cyanophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate (CID 22492960) is tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate?
The InChIKey is CHENFYPIKKZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h4-7,15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.67, 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-cyanophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 22492960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).