(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol

C7H15NO4 — CID 90895389

IUPAC(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol
SMILESCC1[C@@H](O)C(O)C(O)C[N+]1(C)[O-]
InChIInChI=1S/C7H15NO4/c1-4-6(10)7(11)5(9)3-8(4,2)12/h4-7,9-11H,3H2,1-2H3/t4?,5?,6-,7?,8?/m1/s1
InChIKeyAKPSUKLXTBUMRW-OMLXPJATSA-N
MW177.20 g/mol
LogP-1.58
Rot. Bonds

About (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol

(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol (PubChem CID 90895389) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol.

Molecular Properties

Compound Name(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol
PubChem CID90895389
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol
SMILESCC1[C@@H](O)C(O)C(O)C[N+]1(C)[O-]
InChIInChI=1S/C7H15NO4/c1-4-6(10)7(11)5(9)3-8(4,2)12/h4-7,9-11H,3H2,1-2H3/t4?,5?,6-,7?,8?/m1/s1
InChIKeyAKPSUKLXTBUMRW-OMLXPJATSA-N
XLogP-1.58
TPSA83.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol
CID 89166357
(1S,2S,3R,4S,5R)-4-methylcyclohexane-1,2,3,5-tetrol
CID 143582026
(1S,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
CID 10964847
(3R,5S)-4-methyloxane-3,5-diol
CID 129236591
cyclohexane-1,2,3,4-tetrol;methanol
CID 70613200
(3R,4S)-1,1,3-trimethylpiperidin-1-ium-4-ol
CID 7168625
(1S,2S,3R,4S,5R)-5-methylcyclohexane-1,2,3,4-tetrol
CID 14158486
(1R,3R,4R,6R)-4,6-dimethylcyclohexane-1,3-diol
CID 131177200
(1R,2S,4R,5S)-6-methylcyclohexane-1,2,3,4,5-pentol
CID 59630573
(1R,2S,3R,4R)-cyclohexane-1,2,3,4-tetrol
CID 10176209
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
(2S,3R,4R)-2-methyloxolane-3,4-diol
CID 101241466

Frequently Asked Questions

What is the IUPAC name of (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol?
The IUPAC name of (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol (CID 90895389) is (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol.
What is the SMILES notation for (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol?
The canonical SMILES for (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol is CC1[C@@H](O)C(O)C(O)C[N+]1(C)[O-].
What is the InChIKey of (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol?
The InChIKey is AKPSUKLXTBUMRW-OMLXPJATSA-N. The full InChI is InChI=1S/C7H15NO4/c1-4-6(10)7(11)5(9)3-8(4,2)12/h4-7,9-11H,3H2,1-2H3/t4?,5?,6-,7?,8?/m1/s1.
What are the key properties of (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol?
(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol has a molecular weight of 177.20 g/mol, XLogP of -1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol is sourced from PubChem (CID 90895389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).