4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid

C10H15N3O4 — CID 54949788

IUPAC4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCN1CCC(NC(=O)NC(=O)C=CC(=O)O)C1
InChIInChI=1S/C10H15N3O4/c1-13-5-4-7(6-13)11-10(17)12-8(14)2-3-9(15)16/h2-3,7H,4-6H2,1H3,(H,15,16)(H2,11,12,14,17)
InChIKeyIITCYEDWARPSRF-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.84
Rot. Bonds3

About 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 54949788) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID54949788
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCN1CCC(NC(=O)NC(=O)C=CC(=O)O)C1
InChIInChI=1S/C10H15N3O4/c1-13-5-4-7(6-13)11-10(17)12-8(14)2-3-9(15)16/h2-3,7H,4-6H2,1H3,(H,15,16)(H2,11,12,14,17)
InChIKeyIITCYEDWARPSRF-UHFFFAOYSA-N
XLogP-0.84
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-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 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 54949788) is 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is CN1CCC(NC(=O)NC(=O)C=CC(=O)O)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is IITCYEDWARPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-13-5-4-7(6-13)11-10(17)12-8(14)2-3-9(15)16/h2-3,7H,4-6H2,1H3,(H,15,16)(H2,11,12,14,17).
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).