tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate

C16H21N3O2 — CID 115052446

IUPACtert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccncc1C#N
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-5-4-6-14(19)13-7-8-18-11-12(13)10-17/h7-8,11,14H,4-6,9H2,1-3H3
InChIKeyPGDFKAGSXUQJGI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate

tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 115052446) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
PubChem CID115052446
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccncc1C#N
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-5-4-6-14(19)13-7-8-18-11-12(13)10-17/h7-8,11,14H,4-6,9H2,1-3H3
InChIKeyPGDFKAGSXUQJGI-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl 2-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 75817647
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl 2-furo[3,2-c]pyridin-2-ylpyrrolidine-1-carboxylate
CID 19597717
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate (CID 115052446) is tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccncc1C#N.
What is the InChIKey of tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate?
The InChIKey is PGDFKAGSXUQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-5-4-6-14(19)13-7-8-18-11-12(13)10-17/h7-8,11,14H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate?
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 115052446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).