2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid

C14H22N2O4 — CID 76992124

IUPAC2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C14H22N2O4/c1-10(11(2)14(18)19)13(17)16-4-3-12(9-16)15-5-7-20-8-6-15/h12H,3-9H2,1-2H3,(H,18,19)
InChIKeyXAFGGNAWBGFAKW-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.34
Rot. Bonds3

About 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 76992124) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID76992124
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C14H22N2O4/c1-10(11(2)14(18)19)13(17)16-4-3-12(9-16)15-5-7-20-8-6-15/h12H,3-9H2,1-2H3,(H,18,19)
InChIKeyXAFGGNAWBGFAKW-UHFFFAOYSA-N
XLogP0.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid (CID 76992124) is 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCC(N2CCOCC2)C1.
What is the InChIKey of 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is XAFGGNAWBGFAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(11(2)14(18)19)13(17)16-4-3-12(9-16)15-5-7-20-8-6-15/h12H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).