(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide

C17H26BrNO2 — CID 71299513

IUPAC(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
SMILESCC(C)O[C@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1.[Br-]
InChIInChI=1S/C17H26NO2.BrH/c1-14(2)19-17-12-16-10-6-7-11-18(16,20-17)13-15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;/m0./s1
InChIKeyAURBKGOPOMTKKU-NMVUSRFUSA-M
MW356.30 g/mol
LogP0.65
Rot. Bonds4

About (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide

(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide (PubChem CID 71299513) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide.

Molecular Properties

Compound Name(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
PubChem CID71299513
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
SMILESCC(C)O[C@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1.[Br-]
InChIInChI=1S/C17H26NO2.BrH/c1-14(2)19-17-12-16-10-6-7-11-18(16,20-17)13-15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;/m0./s1
InChIKeyAURBKGOPOMTKKU-NMVUSRFUSA-M
XLogP0.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide with MolForge

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Launch Full Analysis

Related Compounds

(2S,10bS)-9-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 146164351
(2S,10bS)-7-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 146164468
(3S,5S)-5-ethoxy-2-methyl-3-phenyl-1,2-oxazolidine
CID 93504493
(3S,5R)-5-ethoxy-2-methyl-3-phenyl-1,2-oxazolidine
CID 93504494
(3S,5S)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914315
(3S,5R)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914316
carbon monoxide;chromium;(3S,5R)-5-ethoxy-2-methyl-3-phenyl-1,2-oxazolidine
CID 134899175
CID 11020386
CID 11020386
(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 12014903
(2S,10bS)-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 12014904
(2-Benzyl-3-phenyl-1,2-oxazolidin-5-yl) acetate
CID 85304684
(2R,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 93504943

Frequently Asked Questions

What is the IUPAC name of (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide?
The IUPAC name of (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide (CID 71299513) is (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide.
What is the SMILES notation for (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide?
The canonical SMILES for (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide is CC(C)O[C@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1.[Br-].
What is the InChIKey of (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide?
The InChIKey is AURBKGOPOMTKKU-NMVUSRFUSA-M. The full InChI is InChI=1S/C17H26NO2.BrH/c1-14(2)19-17-12-16-10-6-7-11-18(16,20-17)13-15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;/m0./s1.
What are the key properties of (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide?
(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide has a molecular weight of 356.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide is sourced from PubChem (CID 71299513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).