2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate

C12H19NO7 — CID 11426268

IUPAC2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO7/c1-6-17-8(14)12(9(15)18-7-2)13(20-12)10(16)19-11(3,4)5/h6-7H2,1-5H3
InChIKeyIPVOKKLZOPXJRZ-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.99
Rot. Bonds4

About 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate

2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate (PubChem CID 11426268) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate
PubChem CID11426268
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO7/c1-6-17-8(14)12(9(15)18-7-2)13(20-12)10(16)19-11(3,4)5/h6-7H2,1-5H3
InChIKeyIPVOKKLZOPXJRZ-UHFFFAOYSA-N
XLogP0.99
TPSA94.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
CID 11302697
1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506301
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
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1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate (CID 11426268) is 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)ON1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate?
The InChIKey is IPVOKKLZOPXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-6-17-8(14)12(9(15)18-7-2)13(20-12)10(16)19-11(3,4)5/h6-7H2,1-5H3.
What are the key properties of 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate?
2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate has a molecular weight of 289.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate is sourced from PubChem (CID 11426268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).