(9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate

C10H17NO5S — CID 126668342

IUPAC(9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate
SMILESCCON1C2CC(OS(C)(=O)=O)CC1C1OC12
InChIInChI=1S/C10H17NO5S/c1-3-14-11-7-4-6(16-17(2,12)13)5-8(11)10-9(7)15-10/h6-10H,3-5H2,1-2H3
InChIKeyCAXFHFXTJOCNMZ-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.10
Rot. Bonds4

About (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate

(9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate (PubChem CID 126668342) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate.

Molecular Properties

Compound Name(9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate
PubChem CID126668342
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name(9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate
SMILESCCON1C2CC(OS(C)(=O)=O)CC1C1OC12
InChIInChI=1S/C10H17NO5S/c1-3-14-11-7-4-6(16-17(2,12)13)5-8(11)10-9(7)15-10/h6-10H,3-5H2,1-2H3
InChIKeyCAXFHFXTJOCNMZ-UHFFFAOYSA-N
XLogP-0.10
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate?
The IUPAC name of (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate (CID 126668342) is (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate.
What is the SMILES notation for (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate?
The canonical SMILES for (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate is CCON1C2CC(OS(C)(=O)=O)CC1C1OC12.
What is the InChIKey of (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate?
The InChIKey is CAXFHFXTJOCNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-3-14-11-7-4-6(16-17(2,12)13)5-8(11)10-9(7)15-10/h6-10H,3-5H2,1-2H3.
What are the key properties of (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate?
(9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate has a molecular weight of 263.31 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethoxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) methanesulfonate is sourced from PubChem (CID 126668342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).