tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate

C27H43NO5Si — CID 172575146

IUPACtert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C#CCOCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H43NO5Si/c1-25(2,3)33-24(29)28-17-16-27(30,15-12-18-31-20-22-13-10-9-11-14-22)23(19-28)21-32-34(7,8)26(4,5)6/h9-11,13-14,23,30H,16-21H2,1-8H3
InChIKeyTZAHVIZKCQGAIG-UHFFFAOYSA-N
MW489.73 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate (PubChem CID 172575146) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate
PubChem CID172575146
Molecular FormulaC27H43NO5Si
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C#CCOCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H43NO5Si/c1-25(2,3)33-24(29)28-17-16-27(30,15-12-18-31-20-22-13-10-9-11-14-22)23(19-28)21-32-34(7,8)26(4,5)6/h9-11,13-14,23,30H,16-21H2,1-8H3
InChIKeyTZAHVIZKCQGAIG-UHFFFAOYSA-N
XLogP5.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate (CID 172575146) is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C#CCOCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate?
The InChIKey is TZAHVIZKCQGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-25(2,3)33-24(29)28-17-16-27(30,15-12-18-31-20-22-13-10-9-11-14-22)23(19-28)21-32-34(7,8)26(4,5)6/h9-11,13-14,23,30H,16-21H2,1-8H3.
What are the key properties of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate?
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate has a molecular weight of 489.73 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(3-phenylmethoxyprop-1-ynyl)piperidine-1-carboxylate is sourced from PubChem (CID 172575146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).