(E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid

C11H18N2O3 — CID 60862755

IUPAC(E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCCN1CCC(CNC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-2-13-6-5-9(8-13)7-12-10(14)3-4-11(15)16/h3-4,9H,2,5-8H2,1H3,(H,12,14)(H,15,16)/b4-3+
InChIKeyNXGYEEQXVGDUMV-ONEGZZNKSA-N
MW226.28 g/mol
LogP0.09
Rot. Bonds5

About (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 60862755) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID60862755
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCCN1CCC(CNC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-2-13-6-5-9(8-13)7-12-10(14)3-4-11(15)16/h3-4,9H,2,5-8H2,1H3,(H,12,14)(H,15,16)/b4-3+
InChIKeyNXGYEEQXVGDUMV-ONEGZZNKSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.09
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-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid (CID 60862755) is (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid is CCN1CCC(CNC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is NXGYEEQXVGDUMV-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-13-6-5-9(8-13)7-12-10(14)3-4-11(15)16/h3-4,9H,2,5-8H2,1H3,(H,12,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60862755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).