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

C10H14N2O4 — CID 82234854

IUPAC(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)/C=C/C(=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)/b3-2+
InChIKeyZJPGSYACAFSOQO-NSCUHMNNSA-N
MW226.23 g/mol
LogP0.21
Rot. Bonds2

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

(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 82234854) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID82234854
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)/C=C/C(=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)/b3-2+
InChIKeyZJPGSYACAFSOQO-NSCUHMNNSA-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 (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 82234854) is (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is CC1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZJPGSYACAFSOQO-NSCUHMNNSA-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)/b3-2+.
What are the key properties of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
(E)-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 (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82234854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).