tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate

C13H21NO2 — CID 135074083

IUPACtert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1N=C1C1CCCCC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)11-10(14-11)9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3
InChIKeyFODTWXNJSLFYDF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate

tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate (PubChem CID 135074083) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate
PubChem CID135074083
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1N=C1C1CCCCC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)11-10(14-11)9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3
InChIKeyFODTWXNJSLFYDF-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate?
The IUPAC name of tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate (CID 135074083) is tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate?
The canonical SMILES for tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate is CC(C)(C)OC(=O)C1N=C1C1CCCCC1.
What is the InChIKey of tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate?
The InChIKey is FODTWXNJSLFYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)11-10(14-11)9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate?
tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 135074083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).