5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate

C23H33NO4Si — CID 134972779

IUPAC5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N[C@@H]1CCC#CCOC(=O)c1ccccc1
InChIInChI=1S/C23H33NO4Si/c1-17(28-29(5,6)23(2,3)4)20-19(24-21(20)25)15-11-8-12-16-27-22(26)18-13-9-7-10-14-18/h7,9-10,13-14,17,19-20H,11,15-16H2,1-6H3,(H,24,25)/t17-,19-,20?/m1/s1
InChIKeyOGDIEKFNSICEJO-RIBPFEIKSA-N
MW415.61 g/mol
LogP4.15
Rot. Bonds7

About 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate

5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate (PubChem CID 134972779) has the molecular formula C23H33NO4Si and a molecular weight of 415.61 g/mol. Its IUPAC name is 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate.

Molecular Properties

Compound Name5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate
PubChem CID134972779
Molecular FormulaC23H33NO4Si
Molecular Weight415.61 g/mol
Exact Mass415.22
IUPAC Name5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N[C@@H]1CCC#CCOC(=O)c1ccccc1
InChIInChI=1S/C23H33NO4Si/c1-17(28-29(5,6)23(2,3)4)20-19(24-21(20)25)15-11-8-12-16-27-22(26)18-13-9-7-10-14-18/h7,9-10,13-14,17,19-20H,11,15-16H2,1-6H3,(H,24,25)/t17-,19-,20?/m1/s1
InChIKeyOGDIEKFNSICEJO-RIBPFEIKSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate?
The IUPAC name of 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate (CID 134972779) is 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate.
What is the SMILES notation for 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate?
The canonical SMILES for 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate is C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N[C@@H]1CCC#CCOC(=O)c1ccccc1.
What is the InChIKey of 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate?
The InChIKey is OGDIEKFNSICEJO-RIBPFEIKSA-N. The full InChI is InChI=1S/C23H33NO4Si/c1-17(28-29(5,6)23(2,3)4)20-19(24-21(20)25)15-11-8-12-16-27-22(26)18-13-9-7-10-14-18/h7,9-10,13-14,17,19-20H,11,15-16H2,1-6H3,(H,24,25)/t17-,19-,20?/m1/s1.
What are the key properties of 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate?
5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate has a molecular weight of 415.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate is sourced from PubChem (CID 134972779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).