tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate

C31H46N2O7SSi — CID 163232037

IUPACtert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)NCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46N2O7SSi/c1-30(2,3)39-29(35)33-21-19-24(40-41(7,36)37)23-27(33)28(34)32-20-14-22-38-42(31(4,5)6,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,24,27H,14,19-23H2,1-7H3,(H,32,34)/t24-,27+/m1/s1
InChIKeyXFYWIXYLKFLJHW-SQHAQQRYSA-N
MW618.87 g/mol
LogP3.81
Rot. Bonds10

About tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 163232037) has the molecular formula C31H46N2O7SSi and a molecular weight of 618.87 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID163232037
Molecular FormulaC31H46N2O7SSi
Molecular Weight618.87 g/mol
Exact Mass618.28
IUPAC Nametert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)NCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46N2O7SSi/c1-30(2,3)39-29(35)33-21-19-24(40-41(7,36)37)23-27(33)28(34)32-20-14-22-38-42(31(4,5)6,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,24,27H,14,19-23H2,1-7H3,(H,32,34)/t24-,27+/m1/s1
InChIKeyXFYWIXYLKFLJHW-SQHAQQRYSA-N
XLogP3.81
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate (CID 163232037) is tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)NCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is XFYWIXYLKFLJHW-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H46N2O7SSi/c1-30(2,3)39-29(35)33-21-19-24(40-41(7,36)37)23-27(33)28(34)32-20-14-22-38-42(31(4,5)6,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,24,27H,14,19-23H2,1-7H3,(H,32,34)/t24-,27+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 618.87 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 163232037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).