(R)-2-[(3S,4S)-3-[(R)-1-(tert-Butyldimethylsilyloxy)ethyl]-2-oxoazetidin-4-yl]propionic acid

C₁₄H₂₇NO₄SiCAS 90776-58-2301.46 g/mol

Open in Covalent MOL file

Carboxylic acid Silyl ether

Properties

Molecular formula: C₁₄H₂₇NO₄Si
Molar mass: 301.46 g/mol
Exact mass: 301.1709 Da
Melting point: 146–147 °C
logP: 3.07Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: R, S, S, Rin SMILES atom order

Identifiers

CAS number

90776-58-2

SMILES

C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(O)=N[C@@H]1[C@@H](C)C(=O)O

InChIKey

NNANGMFTFSNDLW-GWOFURMSSA-N

InChI

InChI=1S/C14H27NO4Si/c1-8(13(17)18)11-10(12(16)15-11)9(2)19-20(6,7)14(3,4)5/h8-11H,1-7H3,(H,15,16)(H,17,18)/t8-,9-,10-,11-/m1/s1

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Names and synonyms

4 names

2-Azetidineacetic acid, 3-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-α-methyl-4-oxo-, (αR,2S,3S)-
2-Azetidineacetic acid, 3-[1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-α-methyl-4-oxo-, [2S-[2α(S*),3β(S*)]]-
(αR,2S,3S)-3-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-α-methyl-4-oxo-2-azetidineacetic acid
(3S,4S)-3-[(1R)-1-[(tert-Butyldimethylsilyl)oxy]ethyl]-4-((1R)-1-carboxyethyl)azetidin-2-one

Work with (R)-2-[(3S,4S)-3-[(R)-1-(tert-Butyldimethylsilyloxy)ethyl]-2-oxoazetidin-4-yl]propionic acid

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

Azetidon76855-69-158 % similar 4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]dihydro-2H-pyran-2,6(3H)-dione91424-40-733 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-threonine13734-40-232 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-L-alanine27317-69-732 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-L-threonine48068-25-331 % similar O-(1,1-Dimethylethyl)-L-threonine4378-13-630 % similar

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

Elsewhere

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