tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate

C16H21N3O2 — CID 53439111

IUPACtert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccccn2)CC1
InChIInChI=1S/C16H21N3O2/c1-15(2,3)21-14(20)19-10-7-16(12-17,8-11-19)13-6-4-5-9-18-13/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyOUILGYJQVAMETA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate

tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate (PubChem CID 53439111) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
PubChem CID53439111
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccccn2)CC1
InChIInChI=1S/C16H21N3O2/c1-15(2,3)21-14(20)19-10-7-16(12-17,8-11-19)13-6-4-5-9-18-13/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyOUILGYJQVAMETA-UHFFFAOYSA-N
XLogP2.87
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 23194322
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948
tert-butyl 4-cyano-4-(4-fluoro-5-triethylsilyl-2-pyridinyl)piperidine-1-carboxylate
CID 44514533
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 146471062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate (CID 53439111) is tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
The InChIKey is OUILGYJQVAMETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-15(2,3)21-14(20)19-10-7-16(12-17,8-11-19)13-6-4-5-9-18-13/h4-6,9H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 53439111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).