2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol

C16H23NO3 — CID 144811723

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
SMILESCC(O)(CCN1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO3/c1-16(18,6-9-17-7-2-3-8-17)13-4-5-14-15(12-13)20-11-10-19-14/h4-5,12,18H,2-3,6-11H2,1H3
InChIKeyYLOSAGQRUXYFPI-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.15
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol (PubChem CID 144811723) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
PubChem CID144811723
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
SMILESCC(O)(CCN1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO3/c1-16(18,6-9-17-7-2-3-8-17)13-4-5-14-15(12-13)20-11-10-19-14/h4-5,12,18H,2-3,6-11H2,1H3
InChIKeyYLOSAGQRUXYFPI-UHFFFAOYSA-N
XLogP2.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide
CID 121473294
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
CID 113437962
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydrazinylpropan-2-ol
CID 82080622
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propan-2-ol
CID 114832961
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61494334
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol (CID 144811723) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol is CC(O)(CCN1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol?
The InChIKey is YLOSAGQRUXYFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(18,6-9-17-7-2-3-8-17)13-4-5-14-15(12-13)20-11-10-19-14/h4-5,12,18H,2-3,6-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol has a molecular weight of 277.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol is sourced from PubChem (CID 144811723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).