4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid

C15H16N2O4 — CID 76936470

IUPAC4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H16N2O4/c18-13(6-7-14(19)20)16-15(21)17-9-8-12(10-17)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,19,20)(H,16,18,21)
InChIKeyKVADWIRGEDHWQM-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.35
Rot. Bonds3

About 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid

4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid (PubChem CID 76936470) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid
PubChem CID76936470
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H16N2O4/c18-13(6-7-14(19)20)16-15(21)17-9-8-12(10-17)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,19,20)(H,16,18,21)
InChIKeyKVADWIRGEDHWQM-UHFFFAOYSA-N
XLogP1.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.35
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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Related Compounds

4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 28746112
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
(2S)-2-hydroxy-3-[(3-phenylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 107839602
2-hydroxy-3-[(3-phenylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 66166344
2,2-dimethyl-3-[(3-phenylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 115428722
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
2-(cyclopentylamino)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62133775
(3S)-3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 95342259
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid (CID 76936470) is 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid is O=C(O)C=CC(=O)NC(=O)N1CCC(c2ccccc2)C1.
What is the InChIKey of 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid?
The InChIKey is KVADWIRGEDHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13(6-7-14(19)20)16-15(21)17-9-8-12(10-17)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,19,20)(H,16,18,21).
What are the key properties of 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid?
4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid is sourced from PubChem (CID 76936470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).