5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid

C14H14N2O4 — CID 176716056

IUPAC5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid
SMILESC=CC(=O)Nc1ccc(C2(C(=O)O)CNC(=O)C2)cc1
InChIInChI=1S/C14H14N2O4/c1-2-11(17)16-10-5-3-9(4-6-10)14(13(19)20)7-12(18)15-8-14/h2-6H,1,7-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLFDUDZHVGNTEKO-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.65
Rot. Bonds4

About 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid

5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 176716056) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID176716056
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid
SMILESC=CC(=O)Nc1ccc(C2(C(=O)O)CNC(=O)C2)cc1
InChIInChI=1S/C14H14N2O4/c1-2-11(17)16-10-5-3-9(4-6-10)14(13(19)20)7-12(18)15-8-14/h2-6H,1,7-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLFDUDZHVGNTEKO-UHFFFAOYSA-N
XLogP0.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.65
H-Bond Donors ≤ 53
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 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid (CID 176716056) is 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid is C=CC(=O)Nc1ccc(C2(C(=O)O)CNC(=O)C2)cc1.
What is the InChIKey of 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LFDUDZHVGNTEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-11(17)16-10-5-3-9(4-6-10)14(13(19)20)7-12(18)15-8-14/h2-6H,1,7-8H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid?
5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-[4-(prop-2-enoylamino)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 176716056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).