prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate

C16H16N2O4 — CID 141095230

IUPACprop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate
SMILESC=CCOC(=O)c1cccc(NC(=O)C2NCCC2=C=O)c1
InChIInChI=1S/C16H16N2O4/c1-2-8-22-16(21)11-4-3-5-13(9-11)18-15(20)14-12(10-19)6-7-17-14/h2-5,9,14,17H,1,6-8H2,(H,18,20)
InChIKeyFXIFEEMVVHAPPW-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.09
Rot. Bonds5

About prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate

prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 141095230) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID141095230
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameprop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate
SMILESC=CCOC(=O)c1cccc(NC(=O)C2NCCC2=C=O)c1
InChIInChI=1S/C16H16N2O4/c1-2-8-22-16(21)11-4-3-5-13(9-11)18-15(20)14-12(10-19)6-7-17-14/h2-5,9,14,17H,1,6-8H2,(H,18,20)
InChIKeyFXIFEEMVVHAPPW-UHFFFAOYSA-N
XLogP1.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate (CID 141095230) is prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate is C=CCOC(=O)c1cccc(NC(=O)C2NCCC2=C=O)c1.
What is the InChIKey of prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is FXIFEEMVVHAPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-8-22-16(21)11-4-3-5-13(9-11)18-15(20)14-12(10-19)6-7-17-14/h2-5,9,14,17H,1,6-8H2,(H,18,20).
What are the key properties of prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate?
prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 300.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[[3-(oxomethylidene)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 141095230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).