propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate

C15H19NO2 — CID 170045705

IUPACpropan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCc1ccc(CCC2=NC2C(=O)OC(C)C)cc1
InChIInChI=1S/C15H19NO2/c1-10(2)18-15(17)14-13(16-14)9-8-12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyAFBKHLOGIKSTJS-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.70
Rot. Bonds5

About propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate

propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate (PubChem CID 170045705) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
PubChem CID170045705
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namepropan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCc1ccc(CCC2=NC2C(=O)OC(C)C)cc1
InChIInChI=1S/C15H19NO2/c1-10(2)18-15(17)14-13(16-14)9-8-12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyAFBKHLOGIKSTJS-UHFFFAOYSA-N
XLogP2.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-[2-(4-methoxyphenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377120
propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045704
tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045700
ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377131
propan-2-yl N-formyl-N-[(4-methylphenyl)methyl]carbamate
CID 142928968
propan-2-yl 2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983182
propan-2-yl 4-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220464
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373559
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
CID 168884695
methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 115142592

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The IUPAC name of propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate (CID 170045705) is propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate is Cc1ccc(CCC2=NC2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The InChIKey is AFBKHLOGIKSTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)18-15(17)14-13(16-14)9-8-12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate is sourced from PubChem (CID 170045705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).