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

C15H22NO2+ — CID 42544665

IUPAC[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
SMILESOC[C@@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1
InChIInChI=1S/C15H22NO2/c17-12-15-10-14-8-4-5-9-16(14,18-15)11-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/q+1/t14-,15-,16?/m0/s1
InChIKeyRTNPHJYOQAZHEN-KSCSMHSMSA-N
MW248.35 g/mol
LogP2.25
Rot. Bonds3

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

[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol (PubChem CID 42544665) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
PubChem CID42544665
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Name[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
SMILESOC[C@@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1
InChIInChI=1S/C15H22NO2/c17-12-15-10-14-8-4-5-9-16(14,18-15)11-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/q+1/t14-,15-,16?/m0/s1
InChIKeyRTNPHJYOQAZHEN-KSCSMHSMSA-N
XLogP2.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(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,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
(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
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1,1-dibenzylazepan-1-ium
CID 21458884
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
CID 162537106
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol?
The IUPAC name of [(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) is [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol.
What is the SMILES notation for [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol?
The canonical SMILES for [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol is OC[C@@H]1C[C@@H]2CCCC[N+]2(Cc2ccccc2)O1.
What is the InChIKey of [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol?
The InChIKey is RTNPHJYOQAZHEN-KSCSMHSMSA-N. The full InChI is InChI=1S/C15H22NO2/c17-12-15-10-14-8-4-5-9-16(14,18-15)11-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/q+1/t14-,15-,16?/m0/s1.
What are the key properties of [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol?
[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol has a molecular weight of 248.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol is sourced from PubChem (CID 42544665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).