3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane

C17H23NO3 — CID 62521799

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane
SMILESc1cc2c(cc1C1CNC3(CCCCC3)CO1)OCCO2
InChIInChI=1S/C17H23NO3/c1-2-6-17(7-3-1)12-21-16(11-18-17)13-4-5-14-15(10-13)20-9-8-19-14/h4-5,10,16,18H,1-3,6-9,11-12H2
InChIKeyVRLKBBKPWVWENV-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane (PubChem CID 62521799) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane
PubChem CID62521799
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane
SMILESc1cc2c(cc1C1CNC3(CCCCC3)CO1)OCCO2
InChIInChI=1S/C17H23NO3/c1-2-6-17(7-3-1)12-21-16(11-18-17)13-4-5-14-15(10-13)20-9-8-19-14/h4-5,10,16,18H,1-3,6-9,11-12H2
InChIKeyVRLKBBKPWVWENV-UHFFFAOYSA-N
XLogP2.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane (CID 62521799) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane is c1cc2c(cc1C1CNC3(CCCCC3)CO1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane?
The InChIKey is VRLKBBKPWVWENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-6-17(7-3-1)12-21-16(11-18-17)13-4-5-14-15(10-13)20-9-8-19-14/h4-5,10,16,18H,1-3,6-9,11-12H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane has a molecular weight of 289.38 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane is sourced from PubChem (CID 62521799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).