Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate

Name: Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₇N₃O₂ — CID 156819069

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate

SMILESCC(C)(C)OC(=O)N1CC(c2ccnc(C#N)c2)C1

InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-8-11(9-17)10-4-5-16-12(6-10)7-15/h4-6,11H,8-9H2,1-3H3

InChIKeyDSJRAZJDLUSNSQ-UHFFFAOYSA-N

MW259.31 g/mol

LogP2.29

Rot. Bonds1

About Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate

Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate (PubChem CID 156819069) has the molecular formula C₁₄H₁₇N₃O₂ and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name	Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
PubChem CID	156819069
Molecular Formula	C₁₄H₁₇N₃O₂
Molecular Weight	259.31 g/mol
Exact Mass	259.13
IUPAC Name	tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CC(c2ccnc(C#N)c2)C1
InChI	InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-8-11(9-17)10-4-5-16-12(6-10)7-15/h4-6,11H,8-9H2,1-3H3
InChIKey	DSJRAZJDLUSNSQ-UHFFFAOYSA-N
XLogP	2.29
TPSA	66.22 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.31
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate (CID 156819069) is tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccnc(C#N)c2)C1.

What is the InChIKey of Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate?

The InChIKey is DSJRAZJDLUSNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-8-11(9-17)10-4-5-16-12(6-10)7-15/h4-6,11H,8-9H2,1-3H3.

What are the key properties of Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate?

Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate is sourced from PubChem (CID 156819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156819069 — identifiers, structure, computed properties (public domain)

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