tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C19H28BrNO2 — CID 132589231

IUPACtert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1cc(Br)cc2c1N(C(=O)OC(C)(C)C)C(CC(C)C)CC2
InChIInChI=1S/C19H28BrNO2/c1-12(2)9-16-8-7-14-11-15(20)10-13(3)17(14)21(16)18(22)23-19(4,5)6/h10-12,16H,7-9H2,1-6H3
InChIKeyGERCWTGECCQHQC-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.86
Rot. Bonds2

About tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589231) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589231
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC Nametert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1cc(Br)cc2c1N(C(=O)OC(C)(C)C)C(CC(C)C)CC2
InChIInChI=1S/C19H28BrNO2/c1-12(2)9-16-8-7-14-11-15(20)10-13(3)17(14)21(16)18(22)23-19(4,5)6/h10-12,16H,7-9H2,1-6H3
InChIKeyGERCWTGECCQHQC-UHFFFAOYSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589221
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 6-bromo-2-cyclopropyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589432
tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589158
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
tert-butyl (2R)-6-fluoro-2,8-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125183597
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 139059102
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589627
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 118261018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589231) is tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is Cc1cc(Br)cc2c1N(C(=O)OC(C)(C)C)C(CC(C)C)CC2.
What is the InChIKey of tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GERCWTGECCQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO2/c1-12(2)9-16-8-7-14-11-15(20)10-13(3)17(14)21(16)18(22)23-19(4,5)6/h10-12,16H,7-9H2,1-6H3.
What are the key properties of tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).