1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate

C17H28N2O7 — CID 176804428

IUPAC1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1CC(=O)CN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O7/c1-8-24-13(21)12-9-11(20)10-18(14(22)25-16(2,3)4)19(12)15(23)26-17(5,6)7/h12H,8-10H2,1-7H3
InChIKeyJIXLWZYMEYSGMA-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.28
Rot. Bonds2

About 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate

1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate (PubChem CID 176804428) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate
PubChem CID176804428
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1CC(=O)CN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O7/c1-8-24-13(21)12-9-11(20)10-18(14(22)25-16(2,3)4)19(12)15(23)26-17(5,6)7/h12H,8-10H2,1-7H3
InChIKeyJIXLWZYMEYSGMA-UHFFFAOYSA-N
XLogP2.28
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 171733199
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1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate (CID 176804428) is 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate is CCOC(=O)C1CC(=O)CN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate?
The InChIKey is JIXLWZYMEYSGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-8-24-13(21)12-9-11(20)10-18(14(22)25-16(2,3)4)19(12)15(23)26-17(5,6)7/h12H,8-10H2,1-7H3.
What are the key properties of 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate?
1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate is sourced from PubChem (CID 176804428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).