chempirical

β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid

C14H18FNO4CAS 284493-59-0283.30 g/mol

Open in Covalent MOL file
OONHOOHF
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18FNO4
Molar mass
283.30 g/mol
Exact mass
283.1220 Da
Melting point
111.5–114.2 °C
logP
3.07Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
284493-59-0
SMILES
CC(C)(C)OC(O)=NC(CC(=O)O)c1cccc(F)c1
InChIKey
IQPQPXUDXQDVMK-UHFFFAOYSA-N
InChI
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)

Weigh it out

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

Names and synonyms

3 names
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-
  • 3-tert-Butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid
  • 3-[[(tert-Butoxy)carbonyl]amino]-3-(3-fluorophenyl)propanoic acid

Work with β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic 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

Similar compounds

β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-879 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-871 % similar Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid479064-93-271 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-96-569 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-97-669 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-467 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-567 % similar Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-190190-50-259 % similar

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

Same formula

N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-L-phenylalanine114873-00-6 N-((1,1-Dimethylethoxy)carbonyl)-3-fluoro-L-phenylalanine114873-01-7 N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-D-phenylalanine114873-10-8 N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-9 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid284493-72-7 Boc-L-4-fluorophe41153-30-4 (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid479064-88-5 (betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)-4-fluorobenzenepropanoic acid479064-94-3

Elsewhere

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