dimethyl 1-acetylaziridine-2,3-dicarboxylate

C8H11NO5 — CID 15342765

IUPACdimethyl 1-acetylaziridine-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)N1C(C)=O
InChIInChI=1S/C8H11NO5/c1-4(10)9-5(7(11)13-2)6(9)8(12)14-3/h5-6H,1-3H3
InChIKeyHAOKWKUQMFCOMY-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.07
Rot. Bonds2

About dimethyl 1-acetylaziridine-2,3-dicarboxylate

dimethyl 1-acetylaziridine-2,3-dicarboxylate (PubChem CID 15342765) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is dimethyl 1-acetylaziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-acetylaziridine-2,3-dicarboxylate
PubChem CID15342765
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Namedimethyl 1-acetylaziridine-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)N1C(C)=O
InChIInChI=1S/C8H11NO5/c1-4(10)9-5(7(11)13-2)6(9)8(12)14-3/h5-6H,1-3H3
InChIKeyHAOKWKUQMFCOMY-UHFFFAOYSA-N
XLogP-1.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 1-acetylaziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-acetylaziridine-2,3-dicarboxylate (CID 15342765) is dimethyl 1-acetylaziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-acetylaziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-acetylaziridine-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)N1C(C)=O.
What is the InChIKey of dimethyl 1-acetylaziridine-2,3-dicarboxylate?
The InChIKey is HAOKWKUQMFCOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-4(10)9-5(7(11)13-2)6(9)8(12)14-3/h5-6H,1-3H3.
What are the key properties of dimethyl 1-acetylaziridine-2,3-dicarboxylate?
dimethyl 1-acetylaziridine-2,3-dicarboxylate has a molecular weight of 201.18 g/mol, XLogP of -1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-acetylaziridine-2,3-dicarboxylate is sourced from PubChem (CID 15342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).