1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol

C15H23NO3 — CID 118402920

IUPAC1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol
SMILESOC(CCN1CCCC1)C1=CCC2OCCOC2=C1
InChIInChI=1S/C15H23NO3/c17-13(5-8-16-6-1-2-7-16)12-3-4-14-15(11-12)19-10-9-18-14/h3,11,13-14,17H,1-2,4-10H2
InChIKeyYRUCOSJGESHDIU-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.46
Rot. Bonds4

About 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol

1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 118402920) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID118402920
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol
SMILESOC(CCN1CCCC1)C1=CCC2OCCOC2=C1
InChIInChI=1S/C15H23NO3/c17-13(5-8-16-6-1-2-7-16)12-3-4-14-15(11-12)19-10-9-18-14/h3,11,13-14,17H,1-2,4-10H2
InChIKeyYRUCOSJGESHDIU-UHFFFAOYSA-N
XLogP1.46
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol (CID 118402920) is 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol is OC(CCN1CCCC1)C1=CCC2OCCOC2=C1.
What is the InChIKey of 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is YRUCOSJGESHDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c17-13(5-8-16-6-1-2-7-16)12-3-4-14-15(11-12)19-10-9-18-14/h3,11,13-14,17H,1-2,4-10H2.
What are the key properties of 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 265.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 118402920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).