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

C9H14N2O3 — CID 61462280

IUPAC4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1CCC(NC(=O)C=CC(=O)O)C1
InChIInChI=1S/C9H14N2O3/c1-11-5-4-7(6-11)10-8(12)2-3-9(13)14/h2-3,7H,4-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyXRBDGSGZOBWTDF-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.55
Rot. Bonds3

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

4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 61462280) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID61462280
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1CCC(NC(=O)C=CC(=O)O)C1
InChIInChI=1S/C9H14N2O3/c1-11-5-4-7(6-11)10-8(12)2-3-9(13)14/h2-3,7H,4-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyXRBDGSGZOBWTDF-UHFFFAOYSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.55
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-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid (CID 61462280) is 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is CN1CCC(NC(=O)C=CC(=O)O)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is XRBDGSGZOBWTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-11-5-4-7(6-11)10-8(12)2-3-9(13)14/h2-3,7H,4-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61462280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).