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

C8H13NO2 — CID 86223118

IUPACtert-butyl 3-methyl-2H-azirine-2-carboxylate
SMILESCC1=NC1C(=O)OC(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6(9-5)7(10)11-8(2,3)4/h6H,1-4H3
InChIKeyXLFZUZQHSNWDET-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.17
Rot. Bonds1

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

tert-butyl 3-methyl-2H-azirine-2-carboxylate (PubChem CID 86223118) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is tert-butyl 3-methyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2H-azirine-2-carboxylate
PubChem CID86223118
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametert-butyl 3-methyl-2H-azirine-2-carboxylate
SMILESCC1=NC1C(=O)OC(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6(9-5)7(10)11-8(2,3)4/h6H,1-4H3
InChIKeyXLFZUZQHSNWDET-UHFFFAOYSA-N
XLogP1.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045700
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tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
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tert-butyl 6-ethoxy-5-methyl-2,3-dihydropyrazine-2-carboxylate
CID 89488560
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
tert-butyl 2,3-dihydroazete-3-carboxylate
CID 168984140
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
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tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate
CID 130475858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2H-azirine-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2H-azirine-2-carboxylate (CID 86223118) is tert-butyl 3-methyl-2H-azirine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2H-azirine-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2H-azirine-2-carboxylate is CC1=NC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2H-azirine-2-carboxylate?
The InChIKey is XLFZUZQHSNWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-6(9-5)7(10)11-8(2,3)4/h6H,1-4H3.
What are the key properties of tert-butyl 3-methyl-2H-azirine-2-carboxylate?
tert-butyl 3-methyl-2H-azirine-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 86223118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).