4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate

C22H31NO4Si — CID 11069440

IUPAC4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC#CCOC(=O)c1ccccc1
InChIInChI=1S/C22H31NO4Si/c1-16(27-28(5,6)22(2,3)4)19-18(23-20(19)24)14-10-11-15-26-21(25)17-12-8-7-9-13-17/h7-9,12-13,16,18-19H,14-15H2,1-6H3,(H,23,24)/t16-,18-,19-/m1/s1
InChIKeyFNNWYBRXHWVJIC-BHIYHBOVSA-N
MW401.58 g/mol
LogP3.76
Rot. Bonds6

About 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate

4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate (PubChem CID 11069440) has the molecular formula C22H31NO4Si and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate.

Molecular Properties

Compound Name4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
PubChem CID11069440
Molecular FormulaC22H31NO4Si
Molecular Weight401.58 g/mol
Exact Mass401.20
IUPAC Name4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC#CCOC(=O)c1ccccc1
InChIInChI=1S/C22H31NO4Si/c1-16(27-28(5,6)22(2,3)4)19-18(23-20(19)24)14-10-11-15-26-21(25)17-12-8-7-9-13-17/h7-9,12-13,16,18-19H,14-15H2,1-6H3,(H,23,24)/t16-,18-,19-/m1/s1
InChIKeyFNNWYBRXHWVJIC-BHIYHBOVSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_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
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10525292
[(2R,3R)-2-benzoyloxy-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]methyl benzoate
CID 67850594
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-phenylbutanoate
CID 15678041
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
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
CID 70457954
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
N-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-N-phenylmethoxybenzamide
CID 127034444
[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl N-tert-butylcarbamate
CID 69411563

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate?
The IUPAC name of 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate (CID 11069440) is 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate.
What is the SMILES notation for 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate?
The canonical SMILES for 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC#CCOC(=O)c1ccccc1.
What is the InChIKey of 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate?
The InChIKey is FNNWYBRXHWVJIC-BHIYHBOVSA-N. The full InChI is InChI=1S/C22H31NO4Si/c1-16(27-28(5,6)22(2,3)4)19-18(23-20(19)24)14-10-11-15-26-21(25)17-12-8-7-9-13-17/h7-9,12-13,16,18-19H,14-15H2,1-6H3,(H,23,24)/t16-,18-,19-/m1/s1.
What are the key properties of 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate?
4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate has a molecular weight of 401.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate is sourced from PubChem (CID 11069440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).