[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate

C22H37NO7Si — CID 87677596

IUPAC[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1[C@@H](C)C(=O)C(=C=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H37NO7Si/c1-13(18(25)15(11-24)28-12-29-20(27)21(3,4)5)17-16(19(26)23-17)14(2)30-31(9,10)22(6,7)8/h13-14,16-17H,12H2,1-10H3,(H,23,26)/t13-,14-,16-,17+/m1/s1
InChIKeyTVJVSXZQTGLUIU-SRABZTEZSA-N
MW455.62 g/mol
LogP3.00
Rot. Bonds9

About [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate

[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 87677596) has the molecular formula C22H37NO7Si and a molecular weight of 455.62 g/mol. Its IUPAC name is [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID87677596
Molecular FormulaC22H37NO7Si
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Name[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1[C@@H](C)C(=O)C(=C=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H37NO7Si/c1-13(18(25)15(11-24)28-12-29-20(27)21(3,4)5)17-16(19(26)23-17)14(2)30-31(9,10)22(6,7)8/h13-14,16-17H,12H2,1-10H3,(H,23,26)/t13-,14-,16-,17+/m1/s1
InChIKeyTVJVSXZQTGLUIU-SRABZTEZSA-N
XLogP3.00
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 87677596) is [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1[C@@H](C)C(=O)C(=C=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is TVJVSXZQTGLUIU-SRABZTEZSA-N. The full InChI is InChI=1S/C22H37NO7Si/c1-13(18(25)15(11-24)28-12-29-20(27)21(3,4)5)17-16(19(26)23-17)14(2)30-31(9,10)22(6,7)8/h13-14,16-17H,12H2,1-10H3,(H,23,26)/t13-,14-,16-,17+/m1/s1.
What are the key properties of [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 455.62 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).