7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

C13H21NO6 — CID 71743230

IUPAC7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(16)14-8-13(18-5-6-19-13)7-9(14)10(15)17-4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyFEXGLZQQHBNQAG-VIFPVBQESA-N
MW287.31 g/mol
LogP0.91
Rot. Bonds1

About 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 71743230) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID71743230
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(16)14-8-13(18-5-6-19-13)7-9(14)10(15)17-4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyFEXGLZQQHBNQAG-VIFPVBQESA-N
XLogP0.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (CID 71743230) is 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)OCCO2.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is FEXGLZQQHBNQAG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(2,3)20-11(16)14-8-13(18-5-6-19-13)7-9(14)10(15)17-4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 287.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 71743230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).