tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

C₁₄H₁₈BrNO₂CAS 258515-65-0312.21 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₄H₁₈BrNO₂
Molar mass: 312.21 g/mol
Exact mass: 311.0521 Da
logP: 3.74Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Identifiers

CAS number

258515-65-0

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)Br

InChIKey

PWPKRLMPHNRWHK-UHFFFAOYSA-N

InChI

InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3

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Work with tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

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

N-Boc-5-bromoisoindoline201940-08-181 % similar tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-570 % similar tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate158984-83-967 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-766 % similar 6-Amino-2-N-boc-1,2,3,4-tetrahydro-isoquinoline164148-92-963 % similar tert-Butyl 4-(4-bromophenyl)piperazine-1-carboxylate352437-09-355 % similar tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate230301-11-852 % similar tert-Butyl (S)-3-(4-bromophenyl)piperidine-1-carboxylate1476776-55-249 % similar

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

Same formula

N-Benzyloxycarbonyl-4-bromomethylpiperidine159275-17-9 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-0

Elsewhere

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