ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate

C31H39NO3Si — CID 90040526

IUPACethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H39NO3Si/c1-5-34-30(33)28-21-22-32(23-25-15-9-6-10-16-25)24-29(28)35-36(31(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3/t28-,29-/m0/s1
InChIKeyMHYABFCGECSILQ-VMPREFPWSA-N
MW501.74 g/mol
LogP5.02
Rot. Bonds8

About ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate

ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate (PubChem CID 90040526) has the molecular formula C31H39NO3Si and a molecular weight of 501.74 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate
PubChem CID90040526
Molecular FormulaC31H39NO3Si
Molecular Weight501.74 g/mol
Exact Mass501.27
IUPAC Nameethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H39NO3Si/c1-5-34-30(33)28-21-22-32(23-25-15-9-6-10-16-25)24-29(28)35-36(31(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3/t28-,29-/m0/s1
InChIKeyMHYABFCGECSILQ-VMPREFPWSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate (CID 90040526) is ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate is CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate?
The InChIKey is MHYABFCGECSILQ-VMPREFPWSA-N. The full InChI is InChI=1S/C31H39NO3Si/c1-5-34-30(33)28-21-22-32(23-25-15-9-6-10-16-25)24-29(28)35-36(31(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3/t28-,29-/m0/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate?
ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate has a molecular weight of 501.74 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate is sourced from PubChem (CID 90040526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).