ethyl 3-benzyl-2-phenylazirine-2-carboxylate

C18H17NO2 — CID 101479144

IUPACethyl 3-benzyl-2-phenylazirine-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)N=C1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-17(20)18(15-11-7-4-8-12-15)16(19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyTYVARAMFFIGEGG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds5

About ethyl 3-benzyl-2-phenylazirine-2-carboxylate

ethyl 3-benzyl-2-phenylazirine-2-carboxylate (PubChem CID 101479144) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 3-benzyl-2-phenylazirine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-phenylazirine-2-carboxylate
PubChem CID101479144
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl 3-benzyl-2-phenylazirine-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)N=C1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-17(20)18(15-11-7-4-8-12-15)16(19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyTYVARAMFFIGEGG-UHFFFAOYSA-N
XLogP3.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-benzyl-2-phenylazirine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1,3-diphenylisoindole-1-carboxylate
CID 169091992
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
CID 166463467
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
trans-ethyl (1S,2S)-1,2-diphenyl-2-trimethylsilylcyclopropane-1-carboxylate
CID 132516898
ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate
CID 172994166
ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate
CID 66848241
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
1-(3-methyl-2-phenylazirin-2-yl)ethanone
CID 101479142
ethyl 2-phenylacetate
CID 7590
azane;ethyl 2-(2-benzyl-3-pyridinyl)acetate
CID 174610812

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-phenylazirine-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-phenylazirine-2-carboxylate (CID 101479144) is ethyl 3-benzyl-2-phenylazirine-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-phenylazirine-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-phenylazirine-2-carboxylate is CCOC(=O)C1(c2ccccc2)N=C1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-2-phenylazirine-2-carboxylate?
The InChIKey is TYVARAMFFIGEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-17(20)18(15-11-7-4-8-12-15)16(19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 3-benzyl-2-phenylazirine-2-carboxylate?
ethyl 3-benzyl-2-phenylazirine-2-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-phenylazirine-2-carboxylate is sourced from PubChem (CID 101479144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).