2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate

C30H39NO7Si — CID 11261404

IUPAC2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate
SMILESC=C[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC)[C@H]1C(=O)OC(=O)OCC
InChIInChI=1S/C30H39NO7Si/c1-7-22-19-20-23(31(28(33)35-6)26(22)27(32)38-29(34)36-8-2)21-37-39(30(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h7,9-18,22-23,26H,1,8,19-21H2,2-6H3/t22-,23+,26-/m1/s1
InChIKeyVXASITATKLBSHV-MVERNJQCSA-N
MW553.73 g/mol
LogP4.66
Rot. Bonds8

About 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate

2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate (PubChem CID 11261404) has the molecular formula C30H39NO7Si and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate
PubChem CID11261404
Molecular FormulaC30H39NO7Si
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC Name2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate
SMILESC=C[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC)[C@H]1C(=O)OC(=O)OCC
InChIInChI=1S/C30H39NO7Si/c1-7-22-19-20-23(31(28(33)35-6)26(22)27(32)38-29(34)36-8-2)21-37-39(30(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h7,9-18,22-23,26H,1,8,19-21H2,2-6H3/t22-,23+,26-/m1/s1
InChIKeyVXASITATKLBSHV-MVERNJQCSA-N
XLogP4.66
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 69265121
methyl (2S,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(1,3-dithiolan-2-yl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 10918999
4-O-tert-butyl 2-O-ethyl (6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholine-2,4-dicarboxylate
CID 140876036
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dideuterio-5-hydroxypyrrolidine-1-carboxylate
CID 10994149
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
CID 158982369

Frequently Asked Questions

What is the IUPAC name of 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate (CID 11261404) is 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate is C=C[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC)[C@H]1C(=O)OC(=O)OCC.
What is the InChIKey of 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate?
The InChIKey is VXASITATKLBSHV-MVERNJQCSA-N. The full InChI is InChI=1S/C30H39NO7Si/c1-7-22-19-20-23(31(28(33)35-6)26(22)27(32)38-29(34)36-8-2)21-37-39(30(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h7,9-18,22-23,26H,1,8,19-21H2,2-6H3/t22-,23+,26-/m1/s1.
What are the key properties of 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate?
2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate has a molecular weight of 553.73 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethoxycarbonyl 1-O-methyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11261404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).