3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid

C10H16NO4+ — CID 122509097

IUPAC3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid
SMILESC=CC[N+]1(C(=O)O)CCC(C)(C(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-3-5-11(9(14)15)6-4-10(2,7-11)8(12)13/h3H,1,4-7H2,2H3,(H-,12,13,14,15)/p+1
InChIKeyLOYMBBUUCGCHSP-UHFFFAOYSA-O
MW214.24 g/mol
LogP1.16
Rot. Bonds3

About 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid

3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid (PubChem CID 122509097) has the molecular formula C10H16NO4+ and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid
PubChem CID122509097
Molecular FormulaC10H16NO4+
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid
SMILESC=CC[N+]1(C(=O)O)CCC(C)(C(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-3-5-11(9(14)15)6-4-10(2,7-11)8(12)13/h3H,1,4-7H2,2H3,(H-,12,13,14,15)/p+1
InChIKeyLOYMBBUUCGCHSP-UHFFFAOYSA-O
XLogP1.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid (CID 122509097) is 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid is C=CC[N+]1(C(=O)O)CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid?
The InChIKey is LOYMBBUUCGCHSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO4/c1-3-5-11(9(14)15)6-4-10(2,7-11)8(12)13/h3H,1,4-7H2,2H3,(H-,12,13,14,15)/p+1.
What are the key properties of 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid?
3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid has a molecular weight of 214.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid is sourced from PubChem (CID 122509097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).