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

C12H20N2O3 — CID 76991724

IUPAC2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1CCN(C)C1
InChIInChI=1S/C12H20N2O3/c1-8(9(2)12(16)17)11(15)13-6-10-4-5-14(3)7-10/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyXILZTBGVHWCMKS-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.48
Rot. Bonds4

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

2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 76991724) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID76991724
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1CCN(C)C1
InChIInChI=1S/C12H20N2O3/c1-8(9(2)12(16)17)11(15)13-6-10-4-5-14(3)7-10/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyXILZTBGVHWCMKS-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid (CID 76991724) is 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC1CCN(C)C1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is XILZTBGVHWCMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(9(2)12(16)17)11(15)13-6-10-4-5-14(3)7-10/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).