chempirical

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. Search the SDS library

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

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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

Similar compounds

1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate452339-71-847 % similar (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one452339-73-046 % similar Ethanone, 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-102293-80-143 % similar N-Boc-(R)-1-amino-2-propanol119768-44-442 % similar Dipivefrin hydrochloride64019-93-839 % similar tert-Butyl N-(azetidin-3-ylmethyl)carbamate91188-15-738 % similar 2-(Boc-aminomethyl)phenylacetic acid40851-66-938 % similar tert-Butyl (4-oxocyclohexyl) methylcarbamate809273-70-938 % similar

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

Elsewhere

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