methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate

C11H13F3N2O4 — CID 146105946

IUPACmethyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1NC(=O)CC1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-20-8(18)3-2-4-15-10(19)9-6(11(12,13)14)5-7(17)16-9/h2-3,6,9H,4-5H2,1H3,(H,15,19)(H,16,17)/b3-2+
InChIKeyAHAUYHPDZJSWBO-NSCUHMNNSA-N
MW294.23 g/mol
LogP-0.10
Rot. Bonds4

About methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate

methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate (PubChem CID 146105946) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate
PubChem CID146105946
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Namemethyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1NC(=O)CC1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-20-8(18)3-2-4-15-10(19)9-6(11(12,13)14)5-7(17)16-9/h2-3,6,9H,4-5H2,1H3,(H,15,19)(H,16,17)/b3-2+
InChIKeyAHAUYHPDZJSWBO-NSCUHMNNSA-N
XLogP-0.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate (CID 146105946) is methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1NC(=O)CC1C(F)(F)F.
What is the InChIKey of methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
The InChIKey is AHAUYHPDZJSWBO-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-20-8(18)3-2-4-15-10(19)9-6(11(12,13)14)5-7(17)16-9/h2-3,6,9H,4-5H2,1H3,(H,15,19)(H,16,17)/b3-2+.
What are the key properties of methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate has a molecular weight of 294.23 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[5-oxo-3-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 146105946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).