tert-Butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate

C₁₄H₁₉NO₃CAS 72155-45-4249.31 g/mol

Open in Covalent MOL file

Aldehyde Carbamate

Properties

Molecular formula: C₁₄H₁₉NO₃
Molar mass: 249.31 g/mol
Exact mass: 249.1365 Da
logP: 2.32Crippen estimate
Polar surface area: 55.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

72155-45-4

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C=O

InChIKey

ZJTYRNPLVNMVPQ-LBPRGKRZSA-N

InChI

InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1

Weigh it out

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

Names and synonyms

1 names

N-Boc-L-phenylalaninal

Work with tert-Butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate

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.

(R)-(+)-2-(tert-Butoxycarbonylamino)-3-phenylpropanal77119-85-8Enantiomer

Similar compounds

tert-Butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate106454-69-763 % similar N-Boc-DL-phenylalaninol145149-48-063 % similar tert-Butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate66605-57-063 % similar Boc-dl-phe-oh4530-18-160 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-659 % similar Boc-phe-ome51987-73-659 % similar Boc-leucinal58521-45-258 % similar Lcz696 intemediate1426129-50-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate122860-33-7 (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate135865-78-0 tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate158984-83-9 N-Cbz-4-hydroxycyclohexane16801-62-0 Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate39945-51-2

Elsewhere

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