ethyl 3-propan-2-yl-2H-azirine-2-carboxylate

C8H13NO2 — CID 13014310

IUPACethyl 3-propan-2-yl-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1C(C)C
InChIInChI=1S/C8H13NO2/c1-4-11-8(10)7-6(9-7)5(2)3/h5,7H,4H2,1-3H3
InChIKeyUHPVJJWHVYGBPO-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.03
Rot. Bonds3

About ethyl 3-propan-2-yl-2H-azirine-2-carboxylate

ethyl 3-propan-2-yl-2H-azirine-2-carboxylate (PubChem CID 13014310) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-2H-azirine-2-carboxylate
PubChem CID13014310
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 3-propan-2-yl-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1C(C)C
InChIInChI=1S/C8H13NO2/c1-4-11-8(10)7-6(9-7)5(2)3/h5,7H,4H2,1-3H3
InChIKeyUHPVJJWHVYGBPO-UHFFFAOYSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-2H-azirine-2-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-2H-azirine-2-carboxylate (CID 13014310) is ethyl 3-propan-2-yl-2H-azirine-2-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-2H-azirine-2-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-2H-azirine-2-carboxylate is CCOC(=O)C1N=C1C(C)C.
What is the InChIKey of ethyl 3-propan-2-yl-2H-azirine-2-carboxylate?
The InChIKey is UHPVJJWHVYGBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-11-8(10)7-6(9-7)5(2)3/h5,7H,4H2,1-3H3.
What are the key properties of ethyl 3-propan-2-yl-2H-azirine-2-carboxylate?
ethyl 3-propan-2-yl-2H-azirine-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-2H-azirine-2-carboxylate is sourced from PubChem (CID 13014310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).