(S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone

C9H15NO3CAS 77877-19-1185.22 g/mol

Open in Covalent MOL file
ONOO
AmideCarbamate

Properties

Molecular formula
C9H15NO3
Molar mass
185.22 g/mol
Exact mass
185.1052 Da
logP
1.40Crippen estimate
Polar surface area
46.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
77877-19-1
SMILES
CCC(=O)N1[C@H](COC1=O)C(C)C
InChIKey
HOWPHXVPNNPSAZ-SSDOTTSWSA-N
InChI
InChI=1S/C9H15NO3/c1-4-8(11)10-7(6(2)3)5-13-9(10)12/h6-7H,4-5H2,1-3H3/t7-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.40 (d, J = 7.0 Hz, 2H), 3.74 (q, J = 7.0 Hz, 1H), 2.22 (q, J = 7.0 Hz, 2H), 1.83 (m, J = 7.0 Hz, 1H), 1.11 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.9, 156.3, 69.0, 64.3, 30.2, 28.8, 16.9, 9.4.
[M + H]+
[M + H]+ Calcd for C9H16NO3 186.1125
[M + Na]+
[M + Na]+ Calcd for C9H15NNaO3 208.0944
[M − H]−
[M − H]− Calcd for C9H14NO3 184.0979
Elemental analysis
Anal. Calcd for C9H15NO3: C, 58.36; H, 8.16; N, 7.56.

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

Work with (S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone

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.

(4R)-3-Propanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one89028-40-0Enantiomer

Similar compounds

(4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone184363-66-451 % similar (4S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone101711-78-849 % similar (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone131685-53-549 % similar Hexahydro-1,3,5-tripropionyl-s-triazine30805-19-734 % similar N,N-Dimethylpropionamide758-96-334 % similar Diethylpropionamide1114-51-833 % similar (4S)-(-)-4-Isopropyl-2-oxazolidinone17016-83-033 % similar Isobutyl propionate540-42-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester101385-93-7 tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-2 tert-Butyl 3-oxocyclobutylcarbamate154748-49-9 tert-Butyl 3-formylazetidine-1-carboxylate177947-96-5 tert-Butyl (2R)-5-oxopyrrolidine-2-carboxylate205524-46-5 5-Oxo-L-proline 1,1-dimethylethyl ester35418-16-7 Ethyl 2-acetyl-3-(dimethylamino)acrylate51145-57-4 1,1-Dimethylethyl 2-oxo-1-pyrrolidinecarboxylate85909-08-6

Elsewhere

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