Ethyl (αS,4S)-4-methyl-2,5-dioxo-α-(2-phenylethyl)-3-oxazolidineacetate

C16H19NO5CAS 84793-24-8305.33 g/mol

Open in Covalent MOL file
OONOOO
Acid anhydrideCarbamateEster

Properties

Molecular formula
C16H19NO5
Molar mass
305.33 g/mol
Exact mass
305.1263 Da
Melting point
70–72 °C
logP
1.92Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
84793-24-8
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C
InChIKey
GFZFELCFSBCPDB-AAEUAGOBSA-N
InChI
InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1

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Names and synonyms

5 names
  • 3-Oxazolidineacetic acid, 4-methyl-2,5-dioxo-α-(2-phenylethyl)-, ethyl ester, (αS,4S)-
  • 3-Oxazolidineacetic acid, 4-methyl-2,5-dioxo-α-(2-phenylethyl)-, ethyl ester, [S-(R*,R*)]-
  • N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine N-carboxyanhydride
  • N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanine-N-carboxylic anhydride
  • N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride

Work with Ethyl (αS,4S)-4-methyl-2,5-dioxo-α-(2-phenylethyl)-3-oxazolidineacetate

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

1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-855 % similar Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-752 % similar Ethyl 2,4-diphenylbutanoate53608-81-452 % similar Ethyl (R)-2-hydroxy-4-phenylbutyrate90315-82-552 % similar (S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride90891-21-749 % similar N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-248 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-847 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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