methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate

C11H22NO3+ — CID 158928066

IUPACmethane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate
SMILESC.COC(=O)CC(=O)C[N+]1(C)CCCC1
InChIInChI=1S/C10H18NO3.CH4/c1-11(5-3-4-6-11)8-9(12)7-10(13)14-2;/h3-8H2,1-2H3;1H4/q+1;
InChIKeyJIRQCHCNNIBYBA-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.00
Rot. Bonds4

About methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate

methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate (PubChem CID 158928066) has the molecular formula C11H22NO3+ and a molecular weight of 216.30 g/mol. Its IUPAC name is methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate
PubChem CID158928066
Molecular FormulaC11H22NO3+
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Namemethane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate
SMILESC.COC(=O)CC(=O)C[N+]1(C)CCCC1
InChIInChI=1S/C10H18NO3.CH4/c1-11(5-3-4-6-11)8-9(12)7-10(13)14-2;/h3-8H2,1-2H3;1H4/q+1;
InChIKeyJIRQCHCNNIBYBA-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(1-methylpyrrolidin-1-ium-1-yl)acetamide;methane;molecular hydrogen
CID 160890891
methyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
CID 89110280
methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate
CID 100928752
CID 87726616
CID 87726616
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122278
methyl 2-selanylacetate
CID 171384637
methyl 3-oxoheptanoate
CID 546075
methyl 4-ethoxy-3-oxobutanoate
CID 54303951
3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122286
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 7123650
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
CID 171053660

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate?
The IUPAC name of methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate (CID 158928066) is methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate.
What is the SMILES notation for methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate?
The canonical SMILES for methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate is C.COC(=O)CC(=O)C[N+]1(C)CCCC1.
What is the InChIKey of methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate?
The InChIKey is JIRQCHCNNIBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO3.CH4/c1-11(5-3-4-6-11)8-9(12)7-10(13)14-2;/h3-8H2,1-2H3;1H4/q+1;.
What are the key properties of methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate?
methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate has a molecular weight of 216.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-(1-methylpyrrolidin-1-ium-1-yl)-3-oxobutanoate is sourced from PubChem (CID 158928066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).