Carbamic acid, [(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]-, 1,1-dimethylethyl ester

C17H25NO5CAS 452339-72-9323.39 g/mol

Open in Covalent MOL file
OONHOOOH
AcetalAlcoholCarbamateEther

Properties

Molecular formula
C17H25NO5
Molar mass
323.39 g/mol
Exact mass
323.1733 Da
logP
2.89Crippen estimate
Polar surface area
77.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3
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
452339-72-9
SMILES
CC1(OCC2=C(O1)C=CC(=C2)[C@H](CNC(=O)OC(C)(C)C)O)C
InChIKey
XBKHRWZUBFHWJU-ZDUSSCGKSA-N
InChI
InChI=1S/C17H25NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8,13,19H,9-10H2,1-5H3,(H,18,20)/t13-/m0/s1
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.13 (m, J = 7.7, 1.6 Hz, 1H), 7.13 (m, J = 1.6 Hz, 1H), 6.74 (d, J = 7.7 Hz, 1H), 5.37 (t, J = 7.0 Hz, 1H), 5.07 (s, 2H), 4.80 (br t, J = 5.0 Hz, 1H), 3.99 (dd, J = 7.0, 5.0 Hz, 2H), 2.00 (br s, 1H), 1.69 (s, 6H), 1.44 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 157.4, 156.3, 133.2, 127.0, 126.5, 126.4, 117.9, 114.2, 82.2, 77.0, 65.4, 52.0, 28.7, 27.9.
[M + H]+
[M + H]+ Calcd for C17H26NO5 324.1805
[M + Na]+
[M + Na]+ Calcd for C17H25NNaO5 346.1625
[M − H]−
[M − H]− Calcd for C17H24NO5 322.1660
Elemental analysis
Anal. Calcd for C17H25NO5: C, 63.14; H, 7.79; N, 4.33.

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Work with Carbamic acid, [(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]-, 1,1-dimethylethyl ester

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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