1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate

C12H13NO4 — CID 643464

IUPAC1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN1C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO4/c1-16-11(14)10-7-13(10)12(15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13?/m0/s1
InChIKeyGTZJUBQWCWZING-NKUHCKNESA-N
MW235.24 g/mol
LogP1.18
Rot. Bonds3

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

1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate (PubChem CID 643464) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
PubChem CID643464
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN1C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO4/c1-16-11(14)10-7-13(10)12(15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13?/m0/s1
InChIKeyGTZJUBQWCWZING-NKUHCKNESA-N
XLogP1.18
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.18
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)-aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate (CID 643464) is 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate is COC(=O)[C@@H]1CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate?
The InChIKey is GTZJUBQWCWZING-NKUHCKNESA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11(14)10-7-13(10)12(15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.18, 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)-aziridine-1,2-dicarboxylate is sourced from PubChem (CID 643464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).