benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate

C26H33NO5Si — CID 67694959

IUPACbenzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H33NO5Si/c1-18(32-33(6,7)25(2,3)4)26(5,24(30)31-17-19-13-9-8-10-14-19)27-22(28)20-15-11-12-16-21(20)23(27)29/h8-16,18H,17H2,1-7H3/t18-,26+/m1/s1
InChIKeyFPKRMPWMSIPPOK-DWXRJYCRSA-N
MW467.64 g/mol
LogP5.20
Rot. Bonds7

About benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate

benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate (PubChem CID 67694959) has the molecular formula C26H33NO5Si and a molecular weight of 467.64 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate
PubChem CID67694959
Molecular FormulaC26H33NO5Si
Molecular Weight467.64 g/mol
Exact Mass467.21
IUPAC Namebenzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H33NO5Si/c1-18(32-33(6,7)25(2,3)4)26(5,24(30)31-17-19-13-9-8-10-14-19)27-22(28)20-15-11-12-16-21(20)23(27)29/h8-16,18H,17H2,1-7H3/t18-,26+/m1/s1
InChIKeyFPKRMPWMSIPPOK-DWXRJYCRSA-N
XLogP5.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10789943
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
benzyl N-[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 11826773
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
benzyl 3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
CID 178035038

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate?
The IUPAC name of benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate (CID 67694959) is benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate.
What is the SMILES notation for benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate?
The canonical SMILES for benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate?
The InChIKey is FPKRMPWMSIPPOK-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H33NO5Si/c1-18(32-33(6,7)25(2,3)4)26(5,24(30)31-17-19-13-9-8-10-14-19)27-22(28)20-15-11-12-16-21(20)23(27)29/h8-16,18H,17H2,1-7H3/t18-,26+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate?
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate has a molecular weight of 467.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate is sourced from PubChem (CID 67694959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).