8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate

C13H19NO5 — CID 46216978

IUPAC8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(16)14-7-5-6(11(15)17-4)8(14)10-9(7)18-10/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10+/m0/s1
InChIKeyQOGBGLYFCPSSQK-GENCIFFESA-N
MW269.30 g/mol
LogP0.93
Rot. Bonds1

About 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate

8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate (PubChem CID 46216978) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate
PubChem CID46216978
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(16)14-7-5-6(11(15)17-4)8(14)10-9(7)18-10/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10+/m0/s1
InChIKeyQOGBGLYFCPSSQK-GENCIFFESA-N
XLogP0.93
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate (CID 46216978) is 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate is COC(=O)[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate?
The InChIKey is QOGBGLYFCPSSQK-GENCIFFESA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,3)19-12(16)14-7-5-6(11(15)17-4)8(14)10-9(7)18-10/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10+/m0/s1.
What are the key properties of 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate?
8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate is sourced from PubChem (CID 46216978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).