2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium

C11H21NO3 — CID 118645014

IUPAC2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
SMILESC=CC[N+]1(C)CCCC1.COCC(=O)[O-]
InChIInChI=1S/C8H16N.C3H6O3/c1-3-6-9(2)7-4-5-8-9;1-6-2-3(4)5/h3H,1,4-8H2,2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyZIKTTYUSRIINTI-UHFFFAOYSA-M
MW215.29 g/mol
LogP-0.20
Rot. Bonds4

About 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium

2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium (PubChem CID 118645014) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium.

Molecular Properties

Compound Name2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
PubChem CID118645014
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
SMILESC=CC[N+]1(C)CCCC1.COCC(=O)[O-]
InChIInChI=1S/C8H16N.C3H6O3/c1-3-6-9(2)7-4-5-8-9;1-6-2-3(4)5/h3H,1,4-8H2,2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyZIKTTYUSRIINTI-UHFFFAOYSA-M
XLogP-0.20
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-(methoxymethyl)-1-methylpyrrolidin-1-ium);carbonate
CID 67154984
barium(2+);bis(2-methoxyacetate)
CID 88657250
2-methoxyacetate;trimethyl(prop-2-enyl)phosphanium
CID 122174185
bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)
CID 161399909
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
CID 88633576
(1-methylpiperidin-1-ium-1-yl)methyl carbonate
CID 166871618
2-prop-2-enoxyacetate
CID 19028340
lithium 2-ethenoxyacetate
CID 172773108
prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate
CID 87196007
4-methyl-4-prop-2-enylmorpholin-4-ium bromide
CID 18617910
potassium 10-(1-methylpyrrolidin-1-ium-1-yl)decanoate
CID 171431775
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618

Frequently Asked Questions

What is the IUPAC name of 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The IUPAC name of 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium (CID 118645014) is 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium.
What is the SMILES notation for 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The canonical SMILES for 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium is C=CC[N+]1(C)CCCC1.COCC(=O)[O-].
What is the InChIKey of 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The InChIKey is ZIKTTYUSRIINTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C3H6O3/c1-3-6-9(2)7-4-5-8-9;1-6-2-3(4)5/h3H,1,4-8H2,2H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium has a molecular weight of 215.29 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium is sourced from PubChem (CID 118645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).