chempirical

Boc-(R)-3-amino-4-(3,4-difluoro-phenyl)-butyric acid

C15H19F2NO4CAS 269396-59-0315.32 g/mol

Open in Covalent MOL file
OONHFFOHO
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C15H19F2NO4
Molar mass
315.32 g/mol
Exact mass
315.1282 Da
logP
2.88Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
269396-59-0
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1)F)F)CC(=O)O
InChIKey
XZGBRONJONQTTA-SNVBAGLBSA-N
InChI
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1

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Names and synonyms

1 names
  • (R)-3-((tert-Butoxycarbonyl)amino)-4-(3,4-difluorophenyl)butanoic acid

Work with Boc-(R)-3-amino-4-(3,4-difluoro-phenyl)-butyric acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid270063-54-2Enantiomer

Similar compounds

Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-075 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-875 % similar Boc-(R)-3-amino-4-(2-naphthyl)-butyric acid219297-10-671 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-870 % similar Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-669 % similar Boc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-39-969 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-669 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-669 % similar

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

Elsewhere

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