(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol

C6H13NO2 — CID 89166357

IUPAC(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol
SMILESCC1C[N+](C)([O-])C[C@H]1O
InChIInChI=1S/C6H13NO2/c1-5-3-7(2,9)4-6(5)8/h5-6,8H,3-4H2,1-2H3/t5?,6-,7?/m1/s1
InChIKeyPWJFNEYEJJOCGI-YURFNIAASA-N
MW131.18 g/mol
LogP-0.06
Rot. Bonds

About (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol

(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol (PubChem CID 89166357) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol
PubChem CID89166357
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol
SMILESCC1C[N+](C)([O-])C[C@H]1O
InChIInChI=1S/C6H13NO2/c1-5-3-7(2,9)4-6(5)8/h5-6,8H,3-4H2,1-2H3/t5?,6-,7?/m1/s1
InChIKeyPWJFNEYEJJOCGI-YURFNIAASA-N
XLogP-0.06
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.06
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

(3R,4S)-1,1,3-trimethylpiperidin-1-ium-4-ol
CID 7168625
N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide
CID 23557900
(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol
CID 163185831
(3R)-1,2-dimethyl-1-oxidopiperidin-1-ium-3,4,5-triol
CID 90895389
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
(1R,3R,4R,6R)-4,6-dimethylcyclohexane-1,3-diol
CID 131177200
1,2-dimethyl-1-oxido-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-4-ol
CID 71385772
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
(1S,2S,3R,4S,5R)-4-methylcyclohexane-1,2,3,5-tetrol
CID 143582026
(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide
CID 10734822
(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
CID 16758141
(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
CID 16667689

Frequently Asked Questions

What is the IUPAC name of (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol?
The IUPAC name of (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol (CID 89166357) is (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol.
What is the SMILES notation for (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol?
The canonical SMILES for (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol is CC1C[N+](C)([O-])C[C@H]1O.
What is the InChIKey of (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol?
The InChIKey is PWJFNEYEJJOCGI-YURFNIAASA-N. The full InChI is InChI=1S/C6H13NO2/c1-5-3-7(2,9)4-6(5)8/h5-6,8H,3-4H2,1-2H3/t5?,6-,7?/m1/s1.
What are the key properties of (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol?
(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol has a molecular weight of 131.18 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol is sourced from PubChem (CID 89166357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).