(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium

C18H28NO2+ — CID 129460558

IUPAC(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium
SMILESCC(C)CO[C@@H]1C[C@@H]2CCCC[N@@+]2(Cc2ccccc2)O1
InChIInChI=1S/C18H28NO2/c1-15(2)14-20-18-12-17-10-6-7-11-19(17,21-18)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3/q+1/t17-,18-,19-/m0/s1
InChIKeyMKCYZLGVKVJMFE-FHWLQOOXSA-N
MW290.43 g/mol
LogP3.89
Rot. Bonds5

About (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium

(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium (PubChem CID 129460558) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium.

Molecular Properties

Compound Name(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium
PubChem CID129460558
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium
SMILESCC(C)CO[C@@H]1C[C@@H]2CCCC[N@@+]2(Cc2ccccc2)O1
InChIInChI=1S/C18H28NO2/c1-15(2)14-20-18-12-17-10-6-7-11-19(17,21-18)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3/q+1/t17-,18-,19-/m0/s1
InChIKeyMKCYZLGVKVJMFE-FHWLQOOXSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(2R,3aR)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 7097108
[(2S,3aR)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 14198425
[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 42544665
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1,1-dibenzylazepan-1-ium
CID 21458884
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 124853506
1-benzyl-3-(2-methylpropoxy)pyrrolidine
CID 67473333
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
2-methyl-6-phenylmethoxyoxane
CID 85344658
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
CID 15324907
2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one
CID 166083528

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium?
The IUPAC name of (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium (CID 129460558) is (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium.
What is the SMILES notation for (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium?
The canonical SMILES for (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium is CC(C)CO[C@@H]1C[C@@H]2CCCC[N@@+]2(Cc2ccccc2)O1.
What is the InChIKey of (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium?
The InChIKey is MKCYZLGVKVJMFE-FHWLQOOXSA-N. The full InChI is InChI=1S/C18H28NO2/c1-15(2)14-20-18-12-17-10-6-7-11-19(17,21-18)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3/q+1/t17-,18-,19-/m0/s1.
What are the key properties of (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium?
(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium has a molecular weight of 290.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium is sourced from PubChem (CID 129460558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).