methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate

C30H41NO5Si — CID 11226230

IUPACmethyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](C)CC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC
InChIInChI=1S/C30H41NO5Si/c1-7-35-28(32)21-20-27-23(2)18-19-24(31(27)29(33)34-6)22-36-37(30(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,23-24,27H,7,18-19,22H2,1-6H3/b21-20+/t23-,24+,27+/m0/s1
InChIKeyWIBHKJOLAVFDDG-ZJGCCJPSSA-N
MW523.75 g/mol
LogP4.92
Rot. Bonds8

About methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate

methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate (PubChem CID 11226230) has the molecular formula C30H41NO5Si and a molecular weight of 523.75 g/mol. Its IUPAC name is methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate
PubChem CID11226230
Molecular FormulaC30H41NO5Si
Molecular Weight523.75 g/mol
Exact Mass523.28
IUPAC Namemethyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](C)CC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC
InChIInChI=1S/C30H41NO5Si/c1-7-35-28(32)21-20-27-23(2)18-19-24(31(27)29(33)34-6)22-36-37(30(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,23-24,27H,7,18-19,22H2,1-6H3/b21-20+/t23-,24+,27+/m0/s1
InChIKeyWIBHKJOLAVFDDG-ZJGCCJPSSA-N
XLogP4.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.75
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-propylpiperidine-1-carboxylate
CID 11585040
dimethyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11656404
tert-butyl (2S)-2-[(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
CID 25104817
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 123696121
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)piperidine-1-carboxylate
CID 163245983
methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate
CID 10875214
tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10907599
tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10918522
tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10984334
methyl (2S,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 10994811
methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate
CID 11059862
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 11102109

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate (CID 11226230) is methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1[C@@H](C)CC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC.
What is the InChIKey of methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is WIBHKJOLAVFDDG-ZJGCCJPSSA-N. The full InChI is InChI=1S/C30H41NO5Si/c1-7-35-28(32)21-20-27-23(2)18-19-24(31(27)29(33)34-6)22-36-37(30(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,23-24,27H,7,18-19,22H2,1-6H3/b21-20+/t23-,24+,27+/m0/s1.
What are the key properties of methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate?
methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 523.75 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11226230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).