4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

C13H19N3O5 — CID 76999792

IUPAC4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H19N3O5/c17-11(1-2-12(18)19)14-13(20)16-4-3-10(9-16)15-5-7-21-8-6-15/h1-2,10H,3-9H2,(H,18,19)(H,14,17,20)
InChIKeyFCWQIJHLCLGLOJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.73
Rot. Bonds3

About 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 76999792) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID76999792
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H19N3O5/c17-11(1-2-12(18)19)14-13(20)16-4-3-10(9-16)15-5-7-21-8-6-15/h1-2,10H,3-9H2,(H,18,19)(H,14,17,20)
InChIKeyFCWQIJHLCLGLOJ-UHFFFAOYSA-N
XLogP-0.73
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid
CID 76986512
(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 82234854
4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid
CID 76936470
(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 78944972
(2S)-2-hydroxy-4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107839880
2,2-dimethyl-3-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 115428804
2-(methylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119858142
2-(cyclopropylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 63172093
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63550050
2,2-dimethyl-1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-one
CID 64592238
2,2,2-trifluoro-1-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 64593046
N-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)prop-1-enyl]acetamide
CID 142187269

Frequently Asked Questions

What is the IUPAC name of 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 76999792) is 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)N1CCC(N2CCOCC2)C1.
What is the InChIKey of 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FCWQIJHLCLGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-11(1-2-12(18)19)14-13(20)16-4-3-10(9-16)15-5-7-21-8-6-15/h1-2,10H,3-9H2,(H,18,19)(H,14,17,20).
What are the key properties of 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76999792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).