chempirical

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

C14H20N2O2CAS 171049-41-5248.33 g/mol

Open in Covalent MOL file
OONNH2
CarbamatePrimary amine

Properties

Molecular formula
C14H20N2O2
Molar mass
248.33 g/mol
Exact mass
248.1525 Da
Melting point
59–61 °C
logP
2.56Crippen estimate
Polar surface area
55.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
171049-41-5
SMILES
CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChIKey
AGRBXKCSGCUXST-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3

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Names and synonyms

5 names
  • 2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-, 1,1-dimethylethyl ester
  • 7-Amino-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline
  • 7-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline
  • 7-Amino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • 7-Amino-2-(tert-butyloxycarbonyl)-1,2,3,4-tetrahydroisoquinoline

Work with tert-Butyl 7-amino-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

1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-063 % similar (S)-tert-Butyl 3-(4-aminophenyl)piperidine-1-carboxylate1171197-20-849 % similar tert-Butyl 4,6-dihydropyrrolo(3,4-c)pyrazole-5(1H)-carboxylate1280210-79-843 % 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 1,1-Dimethylethyl 2-amino-6,7-dihydrothiazolo[5,4-C]pyridine-5(4H)-carboxylate365996-05-042 % similar 3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester101385-93-742 % similar

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

Same formula

Benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate1001401-60-0 Pindolol13523-86-9 Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate315717-76-1

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