methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate

C13H14N2O3 — CID 101238052

IUPACmethyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1(C#N)C(c2ccc(C)cc2)N1OC
InChIInChI=1S/C13H14N2O3/c1-9-4-6-10(7-5-9)11-13(8-14,12(16)17-2)15(11)18-3/h4-7,11H,1-3H3
InChIKeyLENXZIBUZSSABL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate

methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate (PubChem CID 101238052) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
PubChem CID101238052
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1(C#N)C(c2ccc(C)cc2)N1OC
InChIInChI=1S/C13H14N2O3/c1-9-4-6-10(7-5-9)11-13(8-14,12(16)17-2)15(11)18-3/h4-7,11H,1-3H3
InChIKeyLENXZIBUZSSABL-UHFFFAOYSA-N
XLogP1.35
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate
CID 102172877
methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate
CID 15309063
methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 10802226
methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate
CID 135001322
dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102340391
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102366013
methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate
CID 143400611
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate?
The IUPAC name of methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate (CID 101238052) is methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate is COC(=O)C1(C#N)C(c2ccc(C)cc2)N1OC.
What is the InChIKey of methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate?
The InChIKey is LENXZIBUZSSABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-4-6-10(7-5-9)11-13(8-14,12(16)17-2)15(11)18-3/h4-7,11H,1-3H3.
What are the key properties of methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate?
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 101238052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).