1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid

C14H22N2O5 — CID 21156196

IUPAC1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCCN(C)CC#CCN1C(=O)CCC1C.O=C(O)C(=O)O
InChIInChI=1S/C12H20N2O.C2H2O4/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15;3-1(4)2(5)6/h11H,4,7-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLJAWEGLFKTXXEG-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.11
Rot. Bonds3

About 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid

1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (PubChem CID 21156196) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
PubChem CID21156196
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCCN(C)CC#CCN1C(=O)CCC1C.O=C(O)C(=O)O
InChIInChI=1S/C12H20N2O.C2H2O4/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15;3-1(4)2(5)6/h11H,4,7-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLJAWEGLFKTXXEG-UHFFFAOYSA-N
XLogP0.11
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic 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 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The IUPAC name of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (CID 21156196) is 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The canonical SMILES for 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is CCN(C)CC#CCN1C(=O)CCC1C.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The InChIKey is LJAWEGLFKTXXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.C2H2O4/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15;3-1(4)2(5)6/h11H,4,7-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid has a molecular weight of 298.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 21156196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).