chempirical

1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate

C17H23NO5CAS 452339-71-8321.37 g/mol

Open in Covalent MOL file
OOHNOOO
AcetalEtherKetone

Properties

Molecular formula
C17H23NO5
Molar mass
321.37 g/mol
Exact mass
321.1576 Da
logP
3.24Crippen estimate
Polar surface area
77.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
452339-71-8
SMILES
CC(C)(C)OC(O)=NCC(=O)c1ccc2c(c1)COC(C)(C)O2
InChIKey
YIIVONGCNAQATO-UHFFFAOYSA-N
InChI
InChI=1S/C17H23NO5/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/h6-8H,9-10H2,1-5H3,(H,18,20)

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Names and synonyms

4 names
  • Carbamic acid, N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester
  • Carbamic acid, [2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester
  • tert-Butyl N-(2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl)carbamate
  • tert-Butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethylcarbamate

Work with 1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate

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

Ethanone, 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-102293-80-159 % similar (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one452339-73-049 % similar N-(tert-Butoxycarbonyl)glycine4530-20-544 % similar N-[(1,1-Dimethylethoxy)carbonyl]glycine 1,1-dimethylethyl ester111652-20-142 % similar Boc-β-alanine3303-84-240 % similar 6-[(tert-Butoxycarbonyl)amino]hexanoic acid6404-29-140 % similar N-(tert-Butyloxycarbonyl)glycine N-hydroxysuccinimide ester3392-07-238 % similar 1,1-Dimethylethyl N-(2-amino-2-oxoethyl)carbamate35150-09-536 % similar

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

Same formula

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid143527-70-2

Elsewhere

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