(R)-[3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl]methyl methanesulfonate

C₁₅H₁₉FN₂O₆SCAS 174649-09-3374.38 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Ether Sulfonate ester Tertiary amine

Properties

Molecular formula: C₁₅H₁₉FN₂O₆S
Molar mass: 374.38 g/mol
Exact mass: 374.0948 Da
logP: 0.96Crippen estimate
Polar surface area: 85.4 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 5
Stereocentres: 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

174649-09-3

SMILES

CS(=O)(=O)OC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F

InChIKey

UCVIKCGVGWBTTI-GFCCVEGCSA-N

InChI

InChI=1S/C15H19FN2O6S/c1-25(20,21)23-10-12-9-18(15(19)24-12)11-2-3-14(13(16)8-11)17-4-6-22-7-5-17/h2-3,8,12H,4-7,9-10H2,1H3/t12-/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.10 (dd, J = 7.7, 1.6 Hz, 1H), 7.04 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.63 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 5.25 (quint, J = 7.0 Hz, 1H), 4.53 (d, J = 7.0 Hz, 2H), 4.50 (d, J = 7.0 Hz, 2H), 3.90 (t, J = 7.0 Hz, 4H), 3.30 (t, J = 7.0 Hz, 4H), 2.95 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.3, 148.0 (d, J(C,F) = 245.0 Hz), 132.1 (d, J(C,F) = 21.0 Hz), 127.2 (d, J(C,F) = 8.0 Hz), 116.6 (d, J(C,F) = 3.2 Hz), 113.8 (d, J(C,F) = 8.0 Hz), 106.8 (d, J(C,F) = 21.0 Hz), 76.1, 71.6, 67.2, 54.9, 50.4, 33.2.

[M + H]+

[M + H]+ Calcd for C15H20FN2O6S 375.1021

[M + Na]+

[M + Na]+ Calcd for C15H19FN2NaO6S 397.0840

[M − H]−

[M − H]− Calcd for C15H18FN2O6S 373.0875

Elemental analysis

Anal. Calcd for C15H19FN2O6S: C, 48.12; H, 5.12; N, 7.48; S, 8.56.