tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate

C18H26BrNO2 — CID 132589546

IUPACtert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(Br)c2CCC1C(C)(C)C
InChIInChI=1S/C18H26BrNO2/c1-17(2,3)15-11-10-12-13(19)8-7-9-14(12)20(15)16(21)22-18(4,5)6/h7-9,15H,10-11H2,1-6H3
InChIKeyIYDGAVJBWDUOTO-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.55
Rot. Bonds

About tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589546) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589546
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Nametert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(Br)c2CCC1C(C)(C)C
InChIInChI=1S/C18H26BrNO2/c1-17(2,3)15-11-10-12-13(19)8-7-9-14(12)20(15)16(21)22-18(4,5)6/h7-9,15H,10-11H2,1-6H3
InChIKeyIYDGAVJBWDUOTO-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589532
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 170835784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589546) is tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2cccc(Br)c2CCC1C(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IYDGAVJBWDUOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-17(2,3)15-11-10-12-13(19)8-7-9-14(12)20(15)16(21)22-18(4,5)6/h7-9,15H,10-11H2,1-6H3.
What are the key properties of tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 368.32 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).