tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C16H22BrNO2 — CID 22626861

IUPACtert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1
InChIInChI=1S/C16H22BrNO2/c1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h6-8H,9-10H2,1-5H3
InChIKeyDSWACVCHKKRBHK-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.48
Rot. Bonds

About tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 22626861) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID22626861
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1
InChIInChI=1S/C16H22BrNO2/c1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h6-8H,9-10H2,1-5H3
InChIKeyDSWACVCHKKRBHK-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
CID 163980694
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 163820084
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 168581213
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate
CID 154728130
tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 121283517
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
CID 58198070
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10451390
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 22626861) is tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1.
What is the InChIKey of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is DSWACVCHKKRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 22626861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).