2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate

C8H13NO5 — CID 593823

IUPAC2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)CN1OC
InChIInChI=1S/C8H13NO5/c1-4-14-7(11)8(6(10)12-2)5-9(8)13-3/h4-5H2,1-3H3
InChIKeyYBKHDKCTGGLSKM-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.66
Rot. Bonds4

About 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate

2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate (PubChem CID 593823) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate
PubChem CID593823
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)CN1OC
InChIInChI=1S/C8H13NO5/c1-4-14-7(11)8(6(10)12-2)5-9(8)13-3/h4-5H2,1-3H3
InChIKeyYBKHDKCTGGLSKM-UHFFFAOYSA-N
XLogP-0.66
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate?
The IUPAC name of 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate (CID 593823) is 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate?
The canonical SMILES for 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OC)CN1OC.
What is the InChIKey of 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate?
The InChIKey is YBKHDKCTGGLSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4-14-7(11)8(6(10)12-2)5-9(8)13-3/h4-5H2,1-3H3.
What are the key properties of 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate?
2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate has a molecular weight of 203.19 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate is sourced from PubChem (CID 593823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).