1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate

C13H27NO4 — CID 118645084

IUPAC1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
SMILESCC[N+]1(C)CCCC1.COCCOCCC(=O)[O-]
InChIInChI=1S/C7H16N.C6H12O4/c1-3-8(2)6-4-5-7-8;1-9-4-5-10-3-2-6(7)8/h3-7H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyJTWYACBIMPXUGT-UHFFFAOYSA-M
MW261.36 g/mol
LogP0.04
Rot. Bonds7

About 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate

1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate (PubChem CID 118645084) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate.

Molecular Properties

Compound Name1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
PubChem CID118645084
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
SMILESCC[N+]1(C)CCCC1.COCCOCCC(=O)[O-]
InChIInChI=1S/C7H16N.C6H12O4/c1-3-8(2)6-4-5-7-8;1-9-4-5-10-3-2-6(7)8/h3-7H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyJTWYACBIMPXUGT-UHFFFAOYSA-M
XLogP0.04
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[fluoro(pyrrolidin-1-yl)methoxy]propanoate
CID 17858894
2-(2-Methoxyethoxy)ethyl 3-pyrrolidin-1-ylpropanoate
CID 21872622
2-Methoxyethyl 3-pyrrolidin-1-ylpropanoate
CID 68196462
3-[2-(2-Methoxyethoxy)ethoxy]propanoate;trimethyl(propyl)azanium
CID 118645013
Butyl-diethyl-methylazanium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 118645032
1-(2-Ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
CID 118645035
3-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]propanoate;trimethyl(propyl)azanium
CID 118645036
3-(2-Methoxyethoxy)propanoate;trimethyl(propyl)azanium
CID 118645048
3-(2-Methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
CID 118645054
1,1-Dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645062
3-(2-Ethoxyethoxy)propanoate;tetrapropylazanium
CID 118645065
1-(2-Ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate (CID 118645084) is 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate.
What is the SMILES notation for 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The canonical SMILES for 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate is CC[N+]1(C)CCCC1.COCCOCCC(=O)[O-].
What is the InChIKey of 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The InChIKey is JTWYACBIMPXUGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C6H12O4/c1-3-8(2)6-4-5-7-8;1-9-4-5-10-3-2-6(7)8/h3-7H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate has a molecular weight of 261.36 g/mol, XLogP of 0.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate is sourced from PubChem (CID 118645084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).