2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol

C14H21NO3 — CID 102158067

IUPAC2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol
SMILESC[C@H]1[C@H](c2ccccc2)OC[C@H](CCO)[N+]1(C)[O-]
InChIInChI=1S/C14H21NO3/c1-11-14(12-6-4-3-5-7-12)18-10-13(8-9-16)15(11,2)17/h3-7,11,13-14,16H,8-10H2,1-2H3/t11-,13-,14+,15?/m0/s1
InChIKeyFXLBMLBMSXVFJV-YXQSOJMXSA-N
MW251.33 g/mol
LogP1.84
Rot. Bonds3

About 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol

2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol (PubChem CID 102158067) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol
PubChem CID102158067
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol
SMILESC[C@H]1[C@H](c2ccccc2)OC[C@H](CCO)[N+]1(C)[O-]
InChIInChI=1S/C14H21NO3/c1-11-14(12-6-4-3-5-7-12)18-10-13(8-9-16)15(11,2)17/h3-7,11,13-14,16H,8-10H2,1-2H3/t11-,13-,14+,15?/m0/s1
InChIKeyFXLBMLBMSXVFJV-YXQSOJMXSA-N
XLogP1.84
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol with MolForge

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Related Compounds

ethane;2-(3-phenyloxiran-2-yl)ethanol
CID 143522200
(4-ethenyl-5-phenyloxolan-3-yl)methanol
CID 101456903
1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol
CID 101140305
2-[(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]ethanol
CID 102331412
[(3R,5S)-4-iodo-5-phenyloxolan-3-yl]methanol
CID 101367398
2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanol
CID 118151829
(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane
CID 10607662
(4S,5S)-4-(2-hydroxyethyl)-5-phenyloxolan-2-one
CID 11424286
2-(3-phenylcyclobutyl)ethanol
CID 132580222
2-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]acetic acid
CID 129415062
1-[(2R,3S)-2-phenyloxetan-3-yl]hexan-1-ol
CID 15259342
(2R,3S,4S)-2-(hydroxymethyl)-4-phenyloxolan-3-ol
CID 130883145

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol?
The IUPAC name of 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol (CID 102158067) is 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol?
The canonical SMILES for 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol is C[C@H]1[C@H](c2ccccc2)OC[C@H](CCO)[N+]1(C)[O-].
What is the InChIKey of 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol?
The InChIKey is FXLBMLBMSXVFJV-YXQSOJMXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-14(12-6-4-3-5-7-12)18-10-13(8-9-16)15(11,2)17/h3-7,11,13-14,16H,8-10H2,1-2H3/t11-,13-,14+,15?/m0/s1.
What are the key properties of 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol?
2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol has a molecular weight of 251.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S,6S)-4,5-dimethyl-4-oxido-6-phenylmorpholin-4-ium-3-yl]ethanol is sourced from PubChem (CID 102158067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).