trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate

C22H25NO5Si — CID 10597745

IUPACtrimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate
SMILESCC(=O)O[C@@H]1C(=O)N(c2ccc(C(=O)O[Si](C)(C)C)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H25NO5Si/c1-14-6-8-16(9-7-14)19-20(27-15(2)24)21(25)23(19)18-12-10-17(11-13-18)22(26)28-29(3,4)5/h6-13,19-20H,1-5H3/t19-,20-/m0/s1
InChIKeyUMMPPESUJPUREO-PMACEKPBSA-N
MW411.53 g/mol
LogP4.01
Rot. Bonds5

About trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate

trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate (PubChem CID 10597745) has the molecular formula C22H25NO5Si and a molecular weight of 411.53 g/mol. Its IUPAC name is trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate.

Molecular Properties

Compound Nametrimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate
PubChem CID10597745
Molecular FormulaC22H25NO5Si
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Nametrimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate
SMILESCC(=O)O[C@@H]1C(=O)N(c2ccc(C(=O)O[Si](C)(C)C)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H25NO5Si/c1-14-6-8-16(9-7-14)19-20(27-15(2)24)21(25)23(19)18-12-10-17(11-13-18)22(26)28-29(3,4)5/h6-13,19-20H,1-5H3/t19-,20-/m0/s1
InChIKeyUMMPPESUJPUREO-PMACEKPBSA-N
XLogP4.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate?
The IUPAC name of trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate (CID 10597745) is trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate.
What is the SMILES notation for trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate?
The canonical SMILES for trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate is CC(=O)O[C@@H]1C(=O)N(c2ccc(C(=O)O[Si](C)(C)C)cc2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate?
The InChIKey is UMMPPESUJPUREO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25NO5Si/c1-14-6-8-16(9-7-14)19-20(27-15(2)24)21(25)23(19)18-12-10-17(11-13-18)22(26)28-29(3,4)5/h6-13,19-20H,1-5H3/t19-,20-/m0/s1.
What are the key properties of trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate?
trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate has a molecular weight of 411.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate is sourced from PubChem (CID 10597745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).