1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate

C12H19NO5 — CID 15506301

IUPAC1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
SMILESCCOC(=O)C1(C(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-6-17-9(15)12(8(2)14)7-13(12)10(16)18-11(3,4)5/h6-7H2,1-5H3
InChIKeyVXSQJNUSHARNSU-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.13
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate (PubChem CID 15506301) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
PubChem CID15506301
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
SMILESCCOC(=O)C1(C(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-6-17-9(15)12(8(2)14)7-13(12)10(16)18-11(3,4)5/h6-7H2,1-5H3
InChIKeyVXSQJNUSHARNSU-UHFFFAOYSA-N
XLogP1.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate
CID 11426268
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 169131306
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
1-O-tert-butyl 2-O-ethyl 2-(1-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 22358756

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate (CID 15506301) is 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate is CCOC(=O)C1(C(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
The InChIKey is VXSQJNUSHARNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-6-17-9(15)12(8(2)14)7-13(12)10(16)18-11(3,4)5/h6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate is sourced from PubChem (CID 15506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).