(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol

C14H17NO3 — CID 98113270

IUPAC(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@@H](C1)N2
InChIInChI=1S/C14H17NO3/c16-14(6-10-2-3-11(7-14)15-10)9-1-4-12-13(5-9)18-8-17-12/h1,4-5,10-11,15-16H,2-3,6-8H2/t10-,11-/m0/s1
InChIKeyJPDMMIBUWYMREZ-QWRGUYRKSA-N
MW247.29 g/mol
LogP1.52
Rot. Bonds1

About (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98113270) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98113270
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@@H](C1)N2
InChIInChI=1S/C14H17NO3/c16-14(6-10-2-3-11(7-14)15-10)9-1-4-12-13(5-9)18-8-17-12/h1,4-5,10-11,15-16H,2-3,6-8H2/t10-,11-/m0/s1
InChIKeyJPDMMIBUWYMREZ-QWRGUYRKSA-N
XLogP1.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171960077
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963021
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
7-(2,3-dihydro-1-benzofuran-5-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171960062
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
3-(3,5-dimethylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63588116
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963019
3-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171956282
3-(3-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961948
3-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-tert-butyl-1H-pyridin-2-one
CID 98138449
3-[(1R,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-tert-butyl-1H-pyridin-2-one
CID 51584038
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957923

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98113270) is (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is JPDMMIBUWYMREZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(6-10-2-3-11(7-14)15-10)9-1-4-12-13(5-9)18-8-17-12/h1,4-5,10-11,15-16H,2-3,6-8H2/t10-,11-/m0/s1.
What are the key properties of (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 247.29 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98113270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).