methyl 1-benzyl-2-methylaziridine-2-carboxylate

C12H15NO2 — CID 15098328

IUPACmethyl 1-benzyl-2-methylaziridine-2-carboxylate
SMILESCOC(=O)C1(C)CN1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-12(11(14)15-2)9-13(12)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyDHQTWXGXTOVYCC-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.43
Rot. Bonds3

About methyl 1-benzyl-2-methylaziridine-2-carboxylate

methyl 1-benzyl-2-methylaziridine-2-carboxylate (PubChem CID 15098328) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 1-benzyl-2-methylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-methylaziridine-2-carboxylate
PubChem CID15098328
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 1-benzyl-2-methylaziridine-2-carboxylate
SMILESCOC(=O)C1(C)CN1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-12(11(14)15-2)9-13(12)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyDHQTWXGXTOVYCC-UHFFFAOYSA-N
XLogP1.43
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
CID 102473910
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate
CID 97294956
1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid
CID 66936378
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-methylaziridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-2-methylaziridine-2-carboxylate (CID 15098328) is methyl 1-benzyl-2-methylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-methylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-methylaziridine-2-carboxylate is COC(=O)C1(C)CN1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-methylaziridine-2-carboxylate?
The InChIKey is DHQTWXGXTOVYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(11(14)15-2)9-13(12)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 1-benzyl-2-methylaziridine-2-carboxylate?
methyl 1-benzyl-2-methylaziridine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-methylaziridine-2-carboxylate is sourced from PubChem (CID 15098328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).