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
ONHONOO
AlkeneAmideEsterEtherTertiary 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 Ų
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.

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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
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.79 (d, J = 6.8 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.83 (ddt, J = 16.8, 10.8, 6.8 Hz, 2H), 5.17 (m, J = 10.8, 1.4 Hz, 2H), 5.15 (m, J = 16.8, 1.4 Hz, 2H), 4.61 (td, J = 7.0, 5.0 Hz, 1H), 4.32 (t, J = 6.9 Hz, 1H), 4.08 (q, J = 7.0 Hz, 2H), 3.60 (quint, J = 7.0 Hz, 1H), 3.14 (q, J = 7.0 Hz, 1H), 3.07 (d, J = 6.8 Hz, 4H), 2.41 (d, J = 7.0 Hz, 2H), 2.02 (s, 3H), 1.60 (quint, J = 7.0 Hz, 4H), 1.26 (t, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.1, 166.6, 137.5, 133.7, 130.1, 114.9, 83.5, 80.8, 68.9, 61.2, 58.9, 56.7, 31.3, 28.2, 19.7, 13.7, 8.1.
[M + H]+
[M + H]+ Calcd for C22H37N2O4 393.2748
[M + Na]+
[M + Na]+ Calcd for C22H36N2NaO4 415.2567
[M − H]−
[M − H]− Calcd for C22H35N2O4 391.2602
Elemental analysis
Anal. Calcd for C22H36N2O4: C, 67.32; H, 9.24; N, 7.14.

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Names and synonyms

1 name
  • (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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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