(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one

C21H32N2O4Si — CID 10525292

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
SMILESCO/N=C(/C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H32N2O4Si/c1-14(27-28(6,7)21(2,3)4)18-16(22-20(18)25)13-17(24)19(23-26-5)15-11-9-8-10-12-15/h8-12,14,16,18H,13H2,1-7H3,(H,22,25)/b23-19+/t14-,16-,18-/m1/s1
InChIKeyLTCKZJROSWUBMP-GKOAKKQBSA-N
MW404.58 g/mol
LogP3.52
Rot. Bonds8

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one (PubChem CID 10525292) has the molecular formula C21H32N2O4Si and a molecular weight of 404.58 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
PubChem CID10525292
Molecular FormulaC21H32N2O4Si
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
SMILESCO/N=C(/C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H32N2O4Si/c1-14(27-28(6,7)21(2,3)4)18-16(22-20(18)25)13-17(24)19(23-26-5)15-11-9-8-10-12-15/h8-12,14,16,18H,13H2,1-7H3,(H,22,25)/b23-19+/t14-,16-,18-/m1/s1
InChIKeyLTCKZJROSWUBMP-GKOAKKQBSA-N
XLogP3.52
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-3-methoxy-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10524518
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11331199
4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
CID 11069440
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[3-(2-hydroxyethyl)phenyl]-2-oxoethyl]azetidin-2-one;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 157152188
[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl N-tert-butylcarbamate
CID 69411563
5-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-1,3-dimethylbenzimidazol-2-one
CID 59008973
(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(1,2-dimethylindol-5-yl)-2-oxoethyl]azetidin-2-one
CID 173495037
tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 160640443
5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid
CID 91358630

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one (CID 10525292) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one is CO/N=C(/C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one?
The InChIKey is LTCKZJROSWUBMP-GKOAKKQBSA-N. The full InChI is InChI=1S/C21H32N2O4Si/c1-14(27-28(6,7)21(2,3)4)18-16(22-20(18)25)13-17(24)19(23-26-5)15-11-9-8-10-12-15/h8-12,14,16,18H,13H2,1-7H3,(H,22,25)/b23-19+/t14-,16-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one has a molecular weight of 404.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one is sourced from PubChem (CID 10525292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).