(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol

C13H19NO2 — CID 59830047

IUPAC(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol
SMILES[CH2-][NH+]1CC[C@](OC)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C13H19NO2/c1-14-9-8-13(16-2,12(15)10-14)11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-10H2,2H3/t12-,13-/m0/s1
InChIKeyZOHWEMXYYSISCK-STQMWFEESA-N
MW221.30 g/mol
LogP-0.03
Rot. Bonds2

About (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol

(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol (PubChem CID 59830047) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol
PubChem CID59830047
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol
SMILES[CH2-][NH+]1CC[C@](OC)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C13H19NO2/c1-14-9-8-13(16-2,12(15)10-14)11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-10H2,2H3/t12-,13-/m0/s1
InChIKeyZOHWEMXYYSISCK-STQMWFEESA-N
XLogP-0.03
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-methoxy-2-(trifluoromethyl)cyclopentyl]benzene
CID 174942326
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7453243
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
1-(2-methoxy-2-phenylcyclohexyl)-N,N-dimethylmethanamine
CID 23497852
3,3-diphenyloxolan-2-ol
CID 102188160
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397
1,2-dimethyl-3,3-diphenylpyrrolidine
CID 67621621
1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile
CID 59619552
trans-(1R,3S)-2,2,3-trimethyl-3-phenylcyclobutan-1-ol
CID 175816739
[methoxy-[6-methoxy-8-[(E)-1-phenylprop-1-en-2-yl]-7-bicyclo[4.2.0]oct-7-enyl]methylidene]tungsten
CID 134884590
methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride
CID 171710620

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol?
The IUPAC name of (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol (CID 59830047) is (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol.
What is the SMILES notation for (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol?
The canonical SMILES for (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol is [CH2-][NH+]1CC[C@](OC)(c2ccccc2)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol?
The InChIKey is ZOHWEMXYYSISCK-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO2/c1-14-9-8-13(16-2,12(15)10-14)11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-10H2,2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol?
(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol has a molecular weight of 221.30 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol is sourced from PubChem (CID 59830047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).