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

C15H19NO2 — CID 170045704

IUPACpropyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCCCOC(=O)C1N=C1CCc1ccc(C)cc1
InChIInChI=1S/C15H19NO2/c1-3-10-18-15(17)14-13(16-14)9-8-12-6-4-11(2)5-7-12/h4-7,14H,3,8-10H2,1-2H3
InChIKeyKJRJHLKEIDHQSK-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.70
Rot. Bonds6

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

propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate (PubChem CID 170045704) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
PubChem CID170045704
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namepropyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCCCOC(=O)C1N=C1CCc1ccc(C)cc1
InChIInChI=1S/C15H19NO2/c1-3-10-18-15(17)14-13(16-14)9-8-12-6-4-11(2)5-7-12/h4-7,14H,3,8-10H2,1-2H3
InChIKeyKJRJHLKEIDHQSK-UHFFFAOYSA-N
XLogP2.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377131
propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045705
tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045700
ethyl 3-(3-dibenzofuran-2-ylpropyl)-2H-azirine-2-carboxylate
CID 162377128
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
2-ethoxycarbonyloxyethyl ethyl carbonate;1,4-xylene
CID 20503523
propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174158
4-methylphenol;propyl propanoate
CID 174290139
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006

Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The IUPAC name of propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate (CID 170045704) is propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate.
What is the SMILES notation for propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The canonical SMILES for propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate is CCCOC(=O)C1N=C1CCc1ccc(C)cc1.
What is the InChIKey of propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The InChIKey is KJRJHLKEIDHQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-10-18-15(17)14-13(16-14)9-8-12-6-4-11(2)5-7-12/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate is sourced from PubChem (CID 170045704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).