methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate

C14H13NO5 — CID 123717412

IUPACmethyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2C(=O)OC)N1C(C)=O
InChIInChI=1S/C14H13NO5/c1-8(16)15-11(12(15)14(18)20-3)9-6-4-5-7-10(9)13(17)19-2/h4-7H,1-3H3
InChIKeyUVAFJPBKHLVXDT-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.18
Rot. Bonds3

About methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate

methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate (PubChem CID 123717412) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate
PubChem CID123717412
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2C(=O)OC)N1C(C)=O
InChIInChI=1S/C14H13NO5/c1-8(16)15-11(12(15)14(18)20-3)9-6-4-5-7-10(9)13(17)19-2/h4-7H,1-3H3
InChIKeyUVAFJPBKHLVXDT-UHFFFAOYSA-N
XLogP1.18
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(2-acetylphenyl)-4-methylbenzoate
CID 143835405
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate (CID 123717412) is methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate is COC(=O)C1=C(c2ccccc2C(=O)OC)N1C(C)=O.
What is the InChIKey of methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate?
The InChIKey is UVAFJPBKHLVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(16)15-11(12(15)14(18)20-3)9-6-4-5-7-10(9)13(17)19-2/h4-7H,1-3H3.
What are the key properties of methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate?
methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-(2-methoxycarbonylphenyl)azirine-2-carboxylate is sourced from PubChem (CID 123717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).