1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate

C13H15NO4 — CID 11128692

IUPAC1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-11(12(15)17-2)14(9)13(16)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11-,14?/m0/s1
InChIKeyGYSSOABOJGIPEA-PEVUIOCQSA-N
MW249.27 g/mol
LogP1.57
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate (PubChem CID 11128692) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate
PubChem CID11128692
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-11(12(15)17-2)14(9)13(16)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11-,14?/m0/s1
InChIKeyGYSSOABOJGIPEA-PEVUIOCQSA-N
XLogP1.57
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate (CID 11128692) is 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate?
The InChIKey is GYSSOABOJGIPEA-PEVUIOCQSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-11(12(15)17-2)14(9)13(16)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11-,14?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate is sourced from PubChem (CID 11128692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).