(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol

C13H19NO3 — CID 10857488

IUPAC(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol
SMILESC[C@@H]1CC(O)C(O)C[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-10-7-12(15)13(16)9-14(10,17)8-11-5-3-2-4-6-11/h2-6,10,12-13,15-16H,7-9H2,1H3/t10-,12?,13?,14+/m1/s1
InChIKeyITEOWGPCKRHSID-OFVDZJKFSA-N
MW237.30 g/mol
LogP1.02
Rot. Bonds2

About (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol

(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol (PubChem CID 10857488) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol.

Molecular Properties

Compound Name(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol
PubChem CID10857488
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol
SMILESC[C@@H]1CC(O)C(O)C[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-10-7-12(15)13(16)9-14(10,17)8-11-5-3-2-4-6-11/h2-6,10,12-13,15-16H,7-9H2,1H3/t10-,12?,13?,14+/m1/s1
InChIKeyITEOWGPCKRHSID-OFVDZJKFSA-N
XLogP1.02
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylpiperidin-3-ol
CID 85773
1-Benzylpiperidin-4-ol
CID 78461
(R)-(-)-1-Benzyl-3-hydroxypiperidine
CID 693761
2-[(2S)-1-benzyl-4-butylpiperazin-2-yl]ethanol
CID 90655533
1-Benzyl-2,5-dimethylpiperidin-4-ol
CID 3104852
2-(Benzyl-methyl-amino)-cyclohexanol
CID 13816598
N-(3-phenyl-2-propenyl)-1-deoxynojirimycin
CID 6438405
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(3-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 9883791
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(4-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 15389575
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2-phenylethyl)piperidine-3,4-diol
CID 15945971
1-Benzyl-3-methylpiperidin-3-ol
CID 15283107
(S)-1-Benzyl-3-hydroxypiperidine
CID 693762

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol?
The IUPAC name of (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol (CID 10857488) is (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol.
What is the SMILES notation for (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol?
The canonical SMILES for (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol is C[C@@H]1CC(O)C(O)C[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol?
The InChIKey is ITEOWGPCKRHSID-OFVDZJKFSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-7-12(15)13(16)9-14(10,17)8-11-5-3-2-4-6-11/h2-6,10,12-13,15-16H,7-9H2,1H3/t10-,12?,13?,14+/m1/s1.
What are the key properties of (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol?
(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol has a molecular weight of 237.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol is sourced from PubChem (CID 10857488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).