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

C13H22N2O3 — CID 76991690

IUPAC4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN1CCC(CNC(=O)C(C)=C(C)C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-4-15-6-5-11(8-15)7-14-12(16)9(2)10(3)13(17)18/h11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCQWZGCGGONQQFV-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.87
Rot. Bonds5

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

4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991690) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991690
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN1CCC(CNC(=O)C(C)=C(C)C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-4-15-6-5-11(8-15)7-14-12(16)9(2)10(3)13(17)18/h11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCQWZGCGGONQQFV-UHFFFAOYSA-N
XLogP0.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.87
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-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991690) is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN1CCC(CNC(=O)C(C)=C(C)C(=O)O)C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CQWZGCGGONQQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-15-6-5-11(8-15)7-14-12(16)9(2)10(3)13(17)18/h11H,4-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).