diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate

C20H22F3NO5 — CID 139192923

IUPACdiethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](C(F)(F)F)/C(=C/c2ccccc2)N1C(C)=O
InChIInChI=1S/C20H22F3NO5/c1-4-28-17(26)19(18(27)29-5-2)12-15(20(21,22)23)16(24(19)13(3)25)11-14-9-7-6-8-10-14/h6-11,15H,4-5,12H2,1-3H3/b16-11-/t15-/m1/s1
InChIKeyVWLIQKHXAMVYRX-DFSFMLJYSA-N
MW413.39 g/mol
LogP3.32
Rot. Bonds5

About diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate

diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 139192923) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate
PubChem CID139192923
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Namediethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](C(F)(F)F)/C(=C/c2ccccc2)N1C(C)=O
InChIInChI=1S/C20H22F3NO5/c1-4-28-17(26)19(18(27)29-5-2)12-15(20(21,22)23)16(24(19)13(3)25)11-14-9-7-6-8-10-14/h6-11,15H,4-5,12H2,1-3H3/b16-11-/t15-/m1/s1
InChIKeyVWLIQKHXAMVYRX-DFSFMLJYSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
trans-ethyl (1S,2R)-1-benzamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 70700365
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate
CID 14449877
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
CID 89007816
ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 15530344
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate (CID 139192923) is diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](C(F)(F)F)/C(=C/c2ccccc2)N1C(C)=O.
What is the InChIKey of diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is VWLIQKHXAMVYRX-DFSFMLJYSA-N. The full InChI is InChI=1S/C20H22F3NO5/c1-4-28-17(26)19(18(27)29-5-2)12-15(20(21,22)23)16(24(19)13(3)25)11-14-9-7-6-8-10-14/h6-11,15H,4-5,12H2,1-3H3/b16-11-/t15-/m1/s1.
What are the key properties of diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate?
diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 413.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 139192923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).