methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate

C17H17F3N2O4 — CID 6262318

IUPACmethyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O4/c1-26-16(25)11-4-6-12(7-5-11)21-15(24)13-3-2-9-22(13)10-8-14(23)17(18,19)20/h4-8,10,13H,2-3,9H2,1H3,(H,21,24)/b10-8+
InChIKeyUVNYFOSWJHXILN-CSKARUKUSA-N
MW370.33 g/mol
LogP2.52
Rot. Bonds5

About methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 6262318) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID6262318
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Namemethyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O4/c1-26-16(25)11-4-6-12(7-5-11)21-15(24)13-3-2-9-22(13)10-8-14(23)17(18,19)20/h4-8,10,13H,2-3,9H2,1H3,(H,21,24)/b10-8+
InChIKeyUVNYFOSWJHXILN-CSKARUKUSA-N
XLogP2.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate (CID 6262318) is methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is UVNYFOSWJHXILN-CSKARUKUSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-26-16(25)11-4-6-12(7-5-11)21-15(24)13-3-2-9-22(13)10-8-14(23)17(18,19)20/h4-8,10,13H,2-3,9H2,1H3,(H,21,24)/b10-8+.
What are the key properties of methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 370.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 6262318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).