2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid

C13H22N2O3 — CID 76993552

IUPAC2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C13H22N2O3/c1-9(10(2)13(17)18)12(16)15(4)8-11-5-6-14(3)7-11/h11H,5-8H2,1-4H3,(H,17,18)
InChIKeyWHKBHAKBRRMOCB-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.82
Rot. Bonds4

About 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76993552) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID76993552
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C13H22N2O3/c1-9(10(2)13(17)18)12(16)15(4)8-11-5-6-14(3)7-11/h11H,5-8H2,1-4H3,(H,17,18)
InChIKeyWHKBHAKBRRMOCB-UHFFFAOYSA-N
XLogP0.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic 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 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 76993552) is 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)CC1CCN(C)C1.
What is the InChIKey of 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WHKBHAKBRRMOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(10(2)13(17)18)12(16)15(4)8-11-5-6-14(3)7-11/h11H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).