chempirical

Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate

C15H14BrFN2O3CAS 1454848-00-0369.19 g/mol

Open in Covalent MOL file
OOFOBrNNH2
Aryl halideEsterEtherPrimary amine

Properties

Molecular formula
C15H14BrFN2O3
Molar mass
369.19 g/mol
Exact mass
368.0172 Da
logP
3.49Crippen estimate
Polar surface area
74.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1454848-00-0
SMILES
COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N
InChIKey
NEXBDDSPNVIGGI-MRVPVSSYSA-N
InChI
InChI=1S/C15H14BrFN2O3/c1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2/h3-8H,1-2H3,(H2,18,19)/t8-/m1/s1

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Names and synonyms

1 names
  • Benzoic acid, 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluoro-, methyl ester

Work with Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate

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

5-Bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinamine877399-00-349 % similar (10R)-7-Amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile1454846-35-546 % similar Methyl 4-fluoro-2-methoxybenzoate204707-42-645 % similar Methyl 2-amino-5-fluorobenzoate319-24-445 % similar Methyl 2-amino-4-bromobenzoate135484-83-243 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-442 % similar Methyl 2-bromo-5-fluorobenzoate6942-39-842 % similar Methyl 2,4-difluorobenzoate106614-28-241 % similar

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

Elsewhere

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