1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate

C21H23NO4CAS 112741-50-1353.42 g/mol

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CarbamateEsterLactone

Properties

Molecular formula
C21H23NO4
Molar mass
353.42 g/mol
Exact mass
353.1627 Da
Melting point
207 °C
logP
4.26Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Stereocentres
S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
112741-50-1
SMILES
CC(C)(C)OC(=O)N1CC(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey
MRUKRSQUUNYOFK-MOPGFXCFSA-N
InChI
InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m1/s1

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Names and synonyms

3 names
  • 4-Morpholinecarboxylic acid, 6-oxo-2,3-diphenyl-, 1,1-dimethylethyl ester, (2S,3R)-
  • 4-Morpholinecarboxylic acid, 6-oxo-2,3-diphenyl-, 1,1-dimethylethyl ester, (2S-cis)-
  • (2S,3R)-(+)-N-tert-Butoxycarbonyl-6-oxo-2,3-diphenylmorpholine

Work with 1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate

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.

tert-Butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate112741-49-8Enantiomer

Similar compounds

Benzyl (2R,3S)-(-)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate100516-54-965 % similar 1-Boc-2-phenyl-piperidin-4-one849928-30-950 % similar (3R,4S)-tert-Butyl 2-oxo-4-phenyl-3-(triethylsilyloxy)azetidine-1-carboxylate149198-47-046 % similar (4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid143527-70-245 % similar tert-Butyl 3-phenylpiperazine-1-carboxylate502649-25-445 % similar 1-N-Boc-4-(phenylamino)piperidine125541-22-244 % similar 1,1-Dimethylethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenyl-1-azetidinecarboxylate201856-57-744 % similar 1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate169447-86-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-N-methyl-D-valine103478-58-6 Fmoc-D-nle-oh112883-41-7 (2R)-2-(((9H-Fluoren-9-ylmethoxy)carbonyl)amino)-4-methylpentanoic acid114360-54-2 Fmoc-D-allo-ile-oh118904-37-3 (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoic acid132684-60-7 Fmoc-D-ile-oh143688-83-9 (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2,3-dimethylbutanoic acid169566-81-8

Elsewhere

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