4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

C10H14N2O4 — CID 61227232

IUPAC4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)C=CC(=O)O)C1
InChIInChI=1S/C10H14N2O4/c1-7-4-5-12(6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyZJPGSYACAFSOQO-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.21
Rot. Bonds2

About 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 61227232) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID61227232
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)C=CC(=O)O)C1
InChIInChI=1S/C10H14N2O4/c1-7-4-5-12(6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyZJPGSYACAFSOQO-UHFFFAOYSA-N
XLogP0.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.21
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 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 61227232) is 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is CC1CCN(C(=O)NC(=O)C=CC(=O)O)C1.
What is the InChIKey of 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZJPGSYACAFSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7-4-5-12(6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16).
What are the key properties of 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61227232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).