(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one

C23H24FNO5 — CID 124828373

IUPAC(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccccc1F)C(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C23H24FNO5/c1-14(30-19-5-3-2-4-18(19)24)22(26)25-16-7-8-17(25)12-23(27,11-16)15-6-9-20-21(10-15)29-13-28-20/h2-6,9-10,14,16-17,27H,7-8,11-13H2,1H3/t14-,16+,17+/m1/s1
InChIKeyLXDUFCAHZZIMAM-PVAVHDDUSA-N
MW413.45 g/mol
LogP3.36
Rot. Bonds4

About (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one

(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one (PubChem CID 124828373) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one
PubChem CID124828373
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccccc1F)C(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C23H24FNO5/c1-14(30-19-5-3-2-4-18(19)24)22(26)25-16-7-8-17(25)12-23(27,11-16)15-6-9-20-21(10-15)29-13-28-20/h2-6,9-10,14,16-17,27H,7-8,11-13H2,1H3/t14-,16+,17+/m1/s1
InChIKeyLXDUFCAHZZIMAM-PVAVHDDUSA-N
XLogP3.36
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one with MolForge

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Related Compounds

tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
(2R)-2-(2-fluorophenoxy)-1-[(1S,5S)-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129416472
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
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807
1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 98138467
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
3-(4-fluoro-3-methoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961446
2-(2-fluorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680505
N-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 43817682

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one?
The IUPAC name of (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one (CID 124828373) is (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one is C[C@@H](Oc1ccccc1F)C(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccc3c(c1)OCO3)C2.
What is the InChIKey of (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one?
The InChIKey is LXDUFCAHZZIMAM-PVAVHDDUSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-14(30-19-5-3-2-4-18(19)24)22(26)25-16-7-8-17(25)12-23(27,11-16)15-6-9-20-21(10-15)29-13-28-20/h2-6,9-10,14,16-17,27H,7-8,11-13H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one?
(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one has a molecular weight of 413.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one is sourced from PubChem (CID 124828373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).