(3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol

C12H15NO3 — CID 56647923

IUPAC(3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1)O[C@H]([C@@H]1CCCN1)CO2
InChIInChI=1S/C12H15NO3/c14-8-3-4-10-11(6-8)16-12(7-15-10)9-2-1-5-13-9/h3-4,6,9,12-14H,1-2,5,7H2/t9-,12-/m0/s1
InChIKeyDAEZAXIEKCUESJ-CABZTGNLSA-N
MW221.26 g/mol
LogP1.28
Rot. Bonds1

About (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol

(3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 56647923) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name(3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID56647923
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1)O[C@H]([C@@H]1CCCN1)CO2
InChIInChI=1S/C12H15NO3/c14-8-3-4-10-11(6-8)16-12(7-15-10)9-2-1-5-13-9/h3-4,6,9,12-14H,1-2,5,7H2/t9-,12-/m0/s1
InChIKeyDAEZAXIEKCUESJ-CABZTGNLSA-N
XLogP1.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 56647923) is (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1)CO2.
What is the InChIKey of (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is DAEZAXIEKCUESJ-CABZTGNLSA-N. The full InChI is InChI=1S/C12H15NO3/c14-8-3-4-10-11(6-8)16-12(7-15-10)9-2-1-5-13-9/h3-4,6,9,12-14H,1-2,5,7H2/t9-,12-/m0/s1.
What are the key properties of (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol?
(3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 221.26 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 56647923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).