ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate

C18H19F3N2O4 — CID 55607918

IUPACethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)cc1
InChIInChI=1S/C18H19F3N2O4/c1-2-27-16(25)8-5-12-3-6-14(7-4-12)22-17(26)13-9-15(24)23(10-13)11-18(19,20)21/h3-8,13H,2,9-11H2,1H3,(H,22,26)/b8-5+
InChIKeyZWXZKOMDFIZLPY-VMPITWQZSA-N
MW384.35 g/mol
LogP2.61
Rot. Bonds6

About ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 55607918) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID55607918
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Nameethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)cc1
InChIInChI=1S/C18H19F3N2O4/c1-2-27-16(25)8-5-12-3-6-14(7-4-12)22-17(26)13-9-15(24)23(10-13)11-18(19,20)21/h3-8,13H,2,9-11H2,1H3,(H,22,26)/b8-5+
InChIKeyZWXZKOMDFIZLPY-VMPITWQZSA-N
XLogP2.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 17405378
ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 55871580
2-methyl-2-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]propanoic acid
CID 119253907
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 31862001
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
N-[4-(3-amino-3-oxopropoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55839861
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
5-oxo-N-[(E)-3-phenylprop-2-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 75407299
5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60549611
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 39978980
(3R)-N-(2-ethoxy-3-pyridinyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 34955432

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate (CID 55607918) is ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is ZWXZKOMDFIZLPY-VMPITWQZSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-2-27-16(25)8-5-12-3-6-14(7-4-12)22-17(26)13-9-15(24)23(10-13)11-18(19,20)21/h3-8,13H,2,9-11H2,1H3,(H,22,26)/b8-5+.
What are the key properties of ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 384.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 55607918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).