chempirical

1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate

C14H18BrNO2CAS 893566-74-0312.21 g/mol

Open in Covalent MOL file
OONBr
Aryl halideCarbamate

Properties

Molecular formula
C14H18BrNO2
Molar mass
312.21 g/mol
Exact mass
311.0521 Da
logP
3.74Crippen estimate
Polar surface area
29.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
893566-74-0
SMILES
CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C1
InChIKey
SZIPGDGOBMFCEH-UHFFFAOYSA-N
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 2(1H)-Isoquinolinecarboxylic acid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester
  • tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
  • 6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • 6-Bromo-2-tert-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline
  • tert-Butyl-6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

Work with 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-563 % similar tert-Butyl 4,6-dihydropyrrolo(3,4-c)pyrazole-5(1H)-carboxylate1280210-79-846 % similar 1,1-Dimethylethyl 2-amino-6,7-dihydrothiazolo[5,4-C]pyridine-5(4H)-carboxylate365996-05-045 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-943 % similar tert-Butyl 3-oxoazetidine-1-carboxylate398489-26-442 % similar 1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-842 % similar 3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester101385-93-742 % similar N-Boc-diethanolamine103898-11-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Benzyloxycarbonyl-4-bromomethylpiperidine159275-17-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook