benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate

C20H29NO4Si — CID 11689335

IUPACbenzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C/C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO4Si/c1-14(25-26(5,6)20(2,3)4)18-16(21-19(18)23)12-17(22)24-13-15-10-8-7-9-11-15/h7-12,14,18H,13H2,1-6H3,(H,21,23)/b16-12+/t14-,18-/m1/s1
InChIKeyCOCMXHGKPIHRBM-AWWQTPIYSA-N
MW375.54 g/mol
LogP3.77
Rot. Bonds6

About benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate

benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate (PubChem CID 11689335) has the molecular formula C20H29NO4Si and a molecular weight of 375.54 g/mol. Its IUPAC name is benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate.

Molecular Properties

Compound Namebenzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate
PubChem CID11689335
Molecular FormulaC20H29NO4Si
Molecular Weight375.54 g/mol
Exact Mass375.19
IUPAC Namebenzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C/C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO4Si/c1-14(25-26(5,6)20(2,3)4)18-16(21-19(18)23)12-17(22)24-13-15-10-8-7-9-11-15/h7-12,14,18H,13H2,1-6H3,(H,21,23)/b16-12+/t14-,18-/m1/s1
InChIKeyCOCMXHGKPIHRBM-AWWQTPIYSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
The IUPAC name of benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate (CID 11689335) is benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate.
What is the SMILES notation for benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
The canonical SMILES for benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
The InChIKey is COCMXHGKPIHRBM-AWWQTPIYSA-N. The full InChI is InChI=1S/C20H29NO4Si/c1-14(25-26(5,6)20(2,3)4)18-16(21-19(18)23)12-17(22)24-13-15-10-8-7-9-11-15/h7-12,14,18H,13H2,1-6H3,(H,21,23)/b16-12+/t14-,18-/m1/s1.
What are the key properties of benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate has a molecular weight of 375.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate is sourced from PubChem (CID 11689335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).