(1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol

C6H13NO2 — CID 22967018

IUPAC(1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol
SMILESC[N+]1([O-])CCC(CO)C1
InChIInChI=1S/C6H13NO2/c1-7(9)3-2-6(4-7)5-8/h6,8H,2-5H2,1H3
InChIKeyUTPBKWDOJJRCCV-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.06
Rot. Bonds1

About (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol

(1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol (PubChem CID 22967018) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol.

Molecular Properties

Compound Name(1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol
PubChem CID22967018
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name(1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol
SMILESC[N+]1([O-])CCC(CO)C1
InChIInChI=1S/C6H13NO2/c1-7(9)3-2-6(4-7)5-8/h6,8H,2-5H2,1H3
InChIKeyUTPBKWDOJJRCCV-UHFFFAOYSA-N
XLogP-0.06
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

(1-Methylpyrrolidin-3-yl)methanol
CID 295970
(1-Ethylpyrrolidin-3-yl)methanol
CID 21702849
N-isopentyl-3-hydroxymethylpyrrolidine
CID 10241251
[(3S)-1-methylpyrrolidin-3-yl]methanol hydrochloride
CID 154814266
((3R)-1-methylpyrrolidin-3-yl)methanol hydrochloride
CID 155819587
Dihydroxypyrrolidine
CID 17964013
(S)-(1-Methylpyrrolidin-3-YL)methanol
CID 38988801
[cis-4-Fluoro-1-methyl-pyrrolidin-3-yl]methanol
CID 105530050
((3R,4S)-4-Fluoro-1-methylpyrrolidin-3-yl)methanol
CID 105531136
((3S,4R)-4-Fluoro-1-methylpyrrolidin-3-yl)methanol
CID 147748171
rel-((3R,4R)-4-Fluoro-1-methylpyrrolidin-3-yl)methanol
CID 170903721
[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methanol
CID 105531366

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol?
The IUPAC name of (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol (CID 22967018) is (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol.
What is the SMILES notation for (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol?
The canonical SMILES for (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol is C[N+]1([O-])CCC(CO)C1.
What is the InChIKey of (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol?
The InChIKey is UTPBKWDOJJRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-7(9)3-2-6(4-7)5-8/h6,8H,2-5H2,1H3.
What are the key properties of (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol?
(1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol has a molecular weight of 131.18 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-oxidopyrrolidin-1-ium-3-yl)methanol is sourced from PubChem (CID 22967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).