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

C14H17N3O2 — CID 156819069

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 Nametert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
PubChem CID156819069
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-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
XLogP2.29
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-[(4-cyclopropylpyridine-2-carbonyl)amino]azetidine-1-carboxylate
CID 118946329
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
CID 59865025
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 4-[2-(2,4-dimethylpentan-3-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 165372589
tert-butyl 3-[(6-cyano-3-pyridinyl)sulfonyl]azetidine-1-carboxylate
CID 155230392

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).