methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate

C36H53NO7Si — CID 135025530

IUPACmethyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate
SMILESCC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](/C=C/C(=O)OC)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H53NO7Si/c1-7-33(43-28-42-27-26-40-5)32-21-14-16-29(23-24-35(39)41-6)37(32)34(38)22-15-25-44-45(36(2,3)4,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,23-24,29,32-33H,7,14-16,21-22,25-28H2,1-6H3/b24-23+/t29-,32+,33+/m0/s1
InChIKeyFPOZOEMJQUBTLF-RTOGXGGMSA-N
MW639.91 g/mol
LogP5.24
Rot. Bonds17

About methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate

methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate (PubChem CID 135025530) has the molecular formula C36H53NO7Si and a molecular weight of 639.91 g/mol. Its IUPAC name is methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate
PubChem CID135025530
Molecular FormulaC36H53NO7Si
Molecular Weight639.91 g/mol
Exact Mass639.36
IUPAC Namemethyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate
SMILESCC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](/C=C/C(=O)OC)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H53NO7Si/c1-7-33(43-28-42-27-26-40-5)32-21-14-16-29(23-24-35(39)41-6)37(32)34(38)22-15-25-44-45(36(2,3)4,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,23-24,29,32-33H,7,14-16,21-22,25-28H2,1-6H3/b24-23+/t29-,32+,33+/m0/s1
InChIKeyFPOZOEMJQUBTLF-RTOGXGGMSA-N
XLogP5.24
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate
CID 135025527
4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one
CID 135025528
methyl (2S,3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 10649039
methyl (2R,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 11060156

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate (CID 135025530) is methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate is CC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](/C=C/C(=O)OC)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate?
The InChIKey is FPOZOEMJQUBTLF-RTOGXGGMSA-N. The full InChI is InChI=1S/C36H53NO7Si/c1-7-33(43-28-42-27-26-40-5)32-21-14-16-29(23-24-35(39)41-6)37(32)34(38)22-15-25-44-45(36(2,3)4,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,23-24,29,32-33H,7,14-16,21-22,25-28H2,1-6H3/b24-23+/t29-,32+,33+/m0/s1.
What are the key properties of methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate has a molecular weight of 639.91 g/mol, XLogP of 5.24, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 135025530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).