3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid

C₁₄H₁₈FNO₄CAS 284493-72-7283.30 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₄H₁₈FNO₄
Molar mass: 283.30 g/mol
Exact mass: 283.1220 Da
logP: 2.87Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

284493-72-7

SMILES

CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)F

InChIKey

WRVBNEFIXONNFA-UHFFFAOYSA-N

InChI

InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/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.

Work with 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic 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.

(3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid479064-88-5Defined stereoisomer (betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)-4-fluorobenzenepropanoic acid479064-94-3Defined stereoisomer

Similar compounds

(S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-576 % similar (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-276 % similar (S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-90-975 % similar 3-[(tert-Butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid96363-20-173 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-069 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-869 % similar 3-(Boc-amino)-3-(3-methoxyphenyl)propionic acid284493-53-462 % similar Sitagliptin defuoro impurity 3851307-12-560 % 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 β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-0 Boc-L-4-fluorophe41153-30-4

Elsewhere

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