1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate

C9H15NO4 — CID 11171653

IUPAC1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate
SMILESCOC(=O)C1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(12)10-5-6(10)7(11)13-4/h6H,5H2,1-4H3
InChIKeyOHKDZMSOHBQKDL-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.78
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate (PubChem CID 11171653) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate
PubChem CID11171653
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate
SMILESCOC(=O)C1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(12)10-5-6(10)7(11)13-4/h6H,5H2,1-4H3
InChIKeyOHKDZMSOHBQKDL-UHFFFAOYSA-N
XLogP0.78
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.78
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-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate (CID 11171653) is 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate is COC(=O)C1CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate?
The InChIKey is OHKDZMSOHBQKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-8(12)10-5-6(10)7(11)13-4/h6H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate has a molecular weight of 201.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl aziridine-1,2-dicarboxylate is sourced from PubChem (CID 11171653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).