4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol

C13H28NO5+ — CID 177225210

IUPAC4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol
SMILESCC.CO.C[N+]1(C)CCC(OC(=O)CCC(=O)O)C1
InChIInChI=1S/C10H17NO4.C2H6.CH4O/c1-11(2)6-5-8(7-11)15-10(14)4-3-9(12)13;2*1-2/h8H,3-7H2,1-2H3;1-2H3;2H,1H3/p+1
InChIKeyGSUTUQKCFGHZQI-UHFFFAOYSA-O
MW278.37 g/mol
LogP0.88
Rot. Bonds4

About 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol

4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol (PubChem CID 177225210) has the molecular formula C13H28NO5+ and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol.

Molecular Properties

Compound Name4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol
PubChem CID177225210
Molecular FormulaC13H28NO5+
Molecular Weight278.37 g/mol
Exact Mass278.20
IUPAC Name4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol
SMILESCC.CO.C[N+]1(C)CCC(OC(=O)CCC(=O)O)C1
InChIInChI=1S/C10H17NO4.C2H6.CH4O/c1-11(2)6-5-8(7-11)15-10(14)4-3-9(12)13;2*1-2/h8H,3-7H2,1-2H3;1-2H3;2H,1H3/p+1
InChIKeyGSUTUQKCFGHZQI-UHFFFAOYSA-O
XLogP0.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol?
The IUPAC name of 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol (CID 177225210) is 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol.
What is the SMILES notation for 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol?
The canonical SMILES for 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol is CC.CO.C[N+]1(C)CCC(OC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol?
The InChIKey is GSUTUQKCFGHZQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17NO4.C2H6.CH4O/c1-11(2)6-5-8(7-11)15-10(14)4-3-9(12)13;2*1-2/h8H,3-7H2,1-2H3;1-2H3;2H,1H3/p+1.
What are the key properties of 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol?
4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol has a molecular weight of 278.37 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-4-oxobutanoic acid;ethane;methanol is sourced from PubChem (CID 177225210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).