benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate

C22H37NO7Si — CID 11178555

IUPACbenzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
SMILESCCOC1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H37NO7Si/c1-7-28-20-19(26)18(25)17(24)16(14-30-31(5,6)22(2,3)4)23(20)21(27)29-13-15-11-9-8-10-12-15/h8-12,16-20,24-26H,7,13-14H2,1-6H3/t16-,17-,18+,19+,20?/m1/s1
InChIKeyYOYSMIGQEGKWON-WYGKVCCSSA-N
MW455.62 g/mol
LogP2.47
Rot. Bonds7

About benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate

benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate (PubChem CID 11178555) has the molecular formula C22H37NO7Si and a molecular weight of 455.62 g/mol. Its IUPAC name is benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
PubChem CID11178555
Molecular FormulaC22H37NO7Si
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Namebenzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
SMILESCCOC1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H37NO7Si/c1-7-28-20-19(26)18(25)17(24)16(14-30-31(5,6)22(2,3)4)23(20)21(27)29-13-15-11-9-8-10-12-15/h8-12,16-20,24-26H,7,13-14H2,1-6H3/t16-,17-,18+,19+,20?/m1/s1
InChIKeyYOYSMIGQEGKWON-WYGKVCCSSA-N
XLogP2.47
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682216
benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-diethoxypropanoate
CID 68852687

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate (CID 11178555) is benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate is CCOC1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate?
The InChIKey is YOYSMIGQEGKWON-WYGKVCCSSA-N. The full InChI is InChI=1S/C22H37NO7Si/c1-7-28-20-19(26)18(25)17(24)16(14-30-31(5,6)22(2,3)4)23(20)21(27)29-13-15-11-9-8-10-12-15/h8-12,16-20,24-26H,7,13-14H2,1-6H3/t16-,17-,18+,19+,20?/m1/s1.
What are the key properties of benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate?
benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 11178555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).