tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate

C19H22BrClF3NO2 — CID 164676710

IUPACtert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=C(\Cl)c2ccc(Br)cc2)C(C)(CC(F)(F)F)C1
InChIInChI=1S/C19H22BrClF3NO2/c1-17(2,3)27-16(26)25-9-14(18(4,11-25)10-19(22,23)24)15(21)12-5-7-13(20)8-6-12/h5-8H,9-11H2,1-4H3/b15-14+
InChIKeyGERGNVFPHUCWLA-CCEZHUSRSA-N
MW468.74 g/mol
LogP6.61
Rot. Bonds2

About tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate

tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 164676710) has the molecular formula C19H22BrClF3NO2 and a molecular weight of 468.74 g/mol. Its IUPAC name is tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
PubChem CID164676710
Molecular FormulaC19H22BrClF3NO2
Molecular Weight468.74 g/mol
Exact Mass467.05
IUPAC Nametert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=C(\Cl)c2ccc(Br)cc2)C(C)(CC(F)(F)F)C1
InChIInChI=1S/C19H22BrClF3NO2/c1-17(2,3)27-16(26)25-9-14(18(4,11-25)10-19(22,23)24)15(21)12-5-7-13(20)8-6-12/h5-8H,9-11H2,1-4H3/b15-14+
InChIKeyGERGNVFPHUCWLA-CCEZHUSRSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
tert-Butyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 57685727
4-(4-Bromo-3-fluoro-phenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 58946494
tert-butyl 4-(2-bromo-5-(trifluoromethyl)phenyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 71259576
tert-butyl 3-(2-bromo-5-(trifluoromethyl)phenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 86687412
tert-butyl (R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90130961
Tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 123821907
tert-butyl 5-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 132006613
Tert-butyl 3-(4-bromophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 132006634
tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 134498570
Tert-butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 134499351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (CID 164676710) is tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C/C(=C(\Cl)c2ccc(Br)cc2)C(C)(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is GERGNVFPHUCWLA-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H22BrClF3NO2/c1-17(2,3)27-16(26)25-9-14(18(4,11-25)10-19(22,23)24)15(21)12-5-7-13(20)8-6-12/h5-8H,9-11H2,1-4H3/b15-14+.
What are the key properties of tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 468.74 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164676710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).