tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate

C20H28BrF3N2O2 — CID 153279506

IUPACtert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate
SMILESCCc1cc(Br)cc(N(CC(F)(F)F)C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C20H28BrF3N2O2/c1-6-14-9-15(21)10-17(13(14)2)26(12-20(22,23)24)16-7-8-25(11-16)18(27)28-19(3,4)5/h9-10,16H,6-8,11-12H2,1-5H3
InChIKeyWSSKFHWUKYLAMX-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate (PubChem CID 153279506) has the molecular formula C20H28BrF3N2O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate
PubChem CID153279506
Molecular FormulaC20H28BrF3N2O2
Molecular Weight465.35 g/mol
Exact Mass464.13
IUPAC Nametert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate
SMILESCCc1cc(Br)cc(N(CC(F)(F)F)C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C20H28BrF3N2O2/c1-6-14-9-15(21)10-17(13(14)2)26(12-20(22,23)24)16-7-8-25(11-16)18(27)28-19(3,4)5/h9-10,16H,6-8,11-12H2,1-5H3
InChIKeyWSSKFHWUKYLAMX-UHFFFAOYSA-N
XLogP5.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
CID 153279476
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 125498102
5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180655
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate (CID 153279506) is tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate is CCc1cc(Br)cc(N(CC(F)(F)F)C2CCN(C(=O)OC(C)(C)C)C2)c1C.
What is the InChIKey of tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is WSSKFHWUKYLAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF3N2O2/c1-6-14-9-15(21)10-17(13(14)2)26(12-20(22,23)24)16-7-8-25(11-16)18(27)28-19(3,4)5/h9-10,16H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153279506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).