[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone

C11H18N3O2+ — CID 64599444

IUPAC[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
SMILESCOCC1CCN(C(=O)n2cc[n+](C)c2)C1
InChIInChI=1S/C11H18N3O2/c1-12-5-6-14(9-12)11(15)13-4-3-10(7-13)8-16-2/h5-6,9-10H,3-4,7-8H2,1-2H3/q+1
InChIKeyXRRRRVHCAQPCDC-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.25
Rot. Bonds2

About [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone

[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 64599444) has the molecular formula C11H18N3O2+ and a molecular weight of 224.28 g/mol. Its IUPAC name is [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID64599444
Molecular FormulaC11H18N3O2+
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
SMILESCOCC1CCN(C(=O)n2cc[n+](C)c2)C1
InChIInChI=1S/C11H18N3O2/c1-12-5-6-14(9-12)11(15)13-4-3-10(7-13)8-16-2/h5-6,9-10H,3-4,7-8H2,1-2H3/q+1
InChIKeyXRRRRVHCAQPCDC-UHFFFAOYSA-N
XLogP0.25
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
CID 61227012
(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 43373153
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487
1-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 64599644
azepan-1-yl-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106586477
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
3-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 64569299
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
3-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 103663303

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone (CID 64599444) is [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone is COCC1CCN(C(=O)n2cc[n+](C)c2)C1.
What is the InChIKey of [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is XRRRRVHCAQPCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O2/c1-12-5-6-14(9-12)11(15)13-4-3-10(7-13)8-16-2/h5-6,9-10H,3-4,7-8H2,1-2H3/q+1.
What are the key properties of [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 224.28 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 64599444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).