tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

C19H24BrF3N2O2 — CID 170429256

IUPACtert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCc3cc(C(F)(F)F)cc(Br)c32)C1
InChIInChI=1S/C19H24BrF3N2O2/c1-18(2,3)27-17(26)24-8-6-14(11-24)25-7-4-5-12-9-13(19(21,22)23)10-15(20)16(12)25/h9-10,14H,4-8,11H2,1-3H3
InChIKeyQINKQEQDVUGPTM-UHFFFAOYSA-N
MW449.31 g/mol
LogP5.23
Rot. Bonds1

About tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 170429256) has the molecular formula C19H24BrF3N2O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
PubChem CID170429256
Molecular FormulaC19H24BrF3N2O2
Molecular Weight449.31 g/mol
Exact Mass448.10
IUPAC Nametert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCc3cc(C(F)(F)F)cc(Br)c32)C1
InChIInChI=1S/C19H24BrF3N2O2/c1-18(2,3)27-17(26)24-8-6-14(11-24)25-7-4-5-12-9-13(19(21,22)23)10-15(20)16(12)25/h9-10,14H,4-8,11H2,1-3H3
InChIKeyQINKQEQDVUGPTM-UHFFFAOYSA-N
XLogP5.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]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-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
CID 164871469
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871891
tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
CID 164871284
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871651
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
CID 59144137
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (CID 170429256) is tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(C(F)(F)F)cc(Br)c32)C1.
What is the InChIKey of tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is QINKQEQDVUGPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF3N2O2/c1-18(2,3)27-17(26)24-8-6-14(11-24)25-7-4-5-12-9-13(19(21,22)23)10-15(20)16(12)25/h9-10,14H,4-8,11H2,1-3H3.
What are the key properties of tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 449.31 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170429256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).