tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate

C19H26BrClN2O2 — CID 164871469

IUPACtert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCC1CCc2cc(Cl)cc(Br)c2N1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26BrClN2O2/c1-12-5-6-13-9-14(21)10-16(20)17(13)23(12)15-7-8-22(11-15)18(24)25-19(2,3)4/h9-10,12,15H,5-8,11H2,1-4H3
InChIKeyLASILCFBPTXIRX-UHFFFAOYSA-N
MW429.79 g/mol
LogP5.25
Rot. Bonds1

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

tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 164871469) has the molecular formula C19H26BrClN2O2 and a molecular weight of 429.79 g/mol. Its IUPAC name is tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
PubChem CID164871469
Molecular FormulaC19H26BrClN2O2
Molecular Weight429.79 g/mol
Exact Mass428.09
IUPAC Nametert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCC1CCc2cc(Cl)cc(Br)c2N1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26BrClN2O2/c1-12-5-6-13-9-14(21)10-16(20)17(13)23(12)15-7-8-22(11-15)18(24)25-19(2,3)4/h9-10,12,15H,5-8,11H2,1-4H3
InChIKeyLASILCFBPTXIRX-UHFFFAOYSA-N
XLogP5.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.79
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 170429256
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 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate (CID 164871469) is tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate is CC1CCc2cc(Cl)cc(Br)c2N1C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is LASILCFBPTXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrClN2O2/c1-12-5-6-13-9-14(21)10-16(20)17(13)23(12)15-7-8-22(11-15)18(24)25-19(2,3)4/h9-10,12,15H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 429.79 g/mol, XLogP of 5.25, 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-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164871469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).