7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

C14H19NO7 — CID 11109781

IUPAC7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(CCC(=O)O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO7/c1-13(2,3)22-12(19)15-8(10(17)20-4)7-14(11(15)18)6-5-9(16)21-14/h8H,5-7H2,1-4H3/t8-,14-/m0/s1
InChIKeyXCIYBLSSMABYNZ-RTHLEPHNSA-N
MW313.31 g/mol
LogP0.77
Rot. Bonds1

About 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 11109781) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID11109781
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(CCC(=O)O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO7/c1-13(2,3)22-12(19)15-8(10(17)20-4)7-14(11(15)18)6-5-9(16)21-14/h8H,5-7H2,1-4H3/t8-,14-/m0/s1
InChIKeyXCIYBLSSMABYNZ-RTHLEPHNSA-N
XLogP0.77
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (CID 11109781) is 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(CCC(=O)O2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is XCIYBLSSMABYNZ-RTHLEPHNSA-N. The full InChI is InChI=1S/C14H19NO7/c1-13(2,3)22-12(19)15-8(10(17)20-4)7-14(11(15)18)6-5-9(16)21-14/h8H,5-7H2,1-4H3/t8-,14-/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 313.31 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 11109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).