tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate

C16H21N3O2 — CID 175285098

IUPACtert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnccc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-8-5-12(6-9-19)14-11-18-7-4-13(14)10-17/h4,7,11-12H,5-6,8-9H2,1-3H3
InChIKeyKDJCZHYRXALZQA-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate

tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 175285098) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
PubChem CID175285098
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnccc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-8-5-12(6-9-19)14-11-18-7-4-13(14)10-17/h4,7,11-12H,5-6,8-9H2,1-3H3
InChIKeyKDJCZHYRXALZQA-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
tert-butyl 4-(5-cyanothiophen-2-yl)piperidine-1-carboxylate
CID 178075956
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[3-(aminomethyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 115051214
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 3-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]azetidine-1-carboxylate
CID 168981233
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl 4-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 146167371
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate (CID 175285098) is tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is KDJCZHYRXALZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-8-5-12(6-9-19)14-11-18-7-4-13(14)10-17/h4,7,11-12H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 175285098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).