Ethyl (3R,4R,5S)-4-(acetylamino)-5-(di-2-propen-1-ylamino)-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

C₂₂H₃₆N₂O₄CAS 651324-09-3392.54 g/mol

Open in Covalent MOL file

Alkene Amide Ester Ether Tertiary amine

Properties

Molecular formula: C₂₂H₃₆N₂O₄
Molar mass: 392.54 g/mol
Exact mass: 392.2675 Da
logP: 3.00Crippen estimate
Polar surface area: 67.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 12
Stereocentres: R, S, Rin SMILES atom order

Hazards

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

Identifiers

CAS number

651324-09-3

SMILES

CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N(CC=C)CC=C)C(=O)OCC

InChIKey

UFUJITNCLJSDST-PWRODBHTSA-N

InChI

InChI=1S/C22H36N2O4/c1-7-12-24(13-8-2)19-14-17(22(26)27-11-5)15-20(21(19)23-16(6)25)28-18(9-3)10-4/h7-8,15,18-21H,1-2,9-14H2,3-6H3,(H,23,25)/t19-,20+,21+/m0/s1

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Names and synonyms

1 names

(3R,4R,5S)-Ethyl 4-acetamido-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate

Work with Ethyl (3R,4R,5S)-4-(acetylamino)-5-(di-2-propen-1-ylamino)-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

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

(3R,4R,5S)-4-N-Acetyl(1,1-dimethylethyl)amino-5-N,N-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid ethyl ester monohydrochloride651324-08-260 % similar Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate204254-96-649 % similar Oseltamivir196618-13-043 % similar Oseltamivir phosphate204255-11-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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