tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate

C29H57NO3Si — CID 11431916

IUPACtert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate
SMILESCCCCCCCCCC/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H57NO3Si/c1-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(33-34(9,10)29(6,7)8)24(2)30(25)27(31)32-28(3,4)5/h20-21,24-26H,11-19,22-23H2,1-10H3/b21-20+/t24-,25+,26+/m1/s1
InChIKeyVYYOEOIRNKNYFZ-SUNLVBDVSA-N
MW495.87 g/mol
LogP9.25
Rot. Bonds12

About tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate (PubChem CID 11431916) has the molecular formula C29H57NO3Si and a molecular weight of 495.87 g/mol. Its IUPAC name is tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate
PubChem CID11431916
Molecular FormulaC29H57NO3Si
Molecular Weight495.87 g/mol
Exact Mass495.41
IUPAC Nametert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate
SMILESCCCCCCCCCC/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H57NO3Si/c1-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(33-34(9,10)29(6,7)8)24(2)30(25)27(31)32-28(3,4)5/h20-21,24-26H,11-19,22-23H2,1-10H3/b21-20+/t24-,25+,26+/m1/s1
InChIKeyVYYOEOIRNKNYFZ-SUNLVBDVSA-N
XLogP9.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.87
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate (CID 11431916) is tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate is CCCCCCCCCC/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is VYYOEOIRNKNYFZ-SUNLVBDVSA-N. The full InChI is InChI=1S/C29H57NO3Si/c1-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(33-34(9,10)29(6,7)8)24(2)30(25)27(31)32-28(3,4)5/h20-21,24-26H,11-19,22-23H2,1-10H3/b21-20+/t24-,25+,26+/m1/s1.
What are the key properties of tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 495.87 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-1-enyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11431916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).