(3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one

C32H41NO2Si — CID 59032219

IUPAC(3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H41NO2Si/c1-32(2,3)36(4,5)35-30-23-28(21-25-15-9-6-10-16-25)31(34)33(24-27-19-13-8-14-20-27)29(30)22-26-17-11-7-12-18-26/h6-20,28-30H,21-24H2,1-5H3/t28-,29+,30+/m0/s1
InChIKeyKDUOUCBMIYAOQS-FRXPANAUSA-N
MW499.77 g/mol
LogP7.28
Rot. Bonds8

About (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one

(3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one (PubChem CID 59032219) has the molecular formula C32H41NO2Si and a molecular weight of 499.77 g/mol. Its IUPAC name is (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
PubChem CID59032219
Molecular FormulaC32H41NO2Si
Molecular Weight499.77 g/mol
Exact Mass499.29
IUPAC Name(3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H41NO2Si/c1-32(2,3)36(4,5)35-30-23-28(21-25-15-9-6-10-16-25)31(34)33(24-27-19-13-8-14-20-27)29(30)22-26-17-11-7-12-18-26/h6-20,28-30H,21-24H2,1-5H3/t28-,29+,30+/m0/s1
InChIKeyKDUOUCBMIYAOQS-FRXPANAUSA-N
XLogP7.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.77
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
The IUPAC name of (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one (CID 59032219) is (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one.
What is the SMILES notation for (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
The canonical SMILES for (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
The InChIKey is KDUOUCBMIYAOQS-FRXPANAUSA-N. The full InChI is InChI=1S/C32H41NO2Si/c1-32(2,3)36(4,5)35-30-23-28(21-25-15-9-6-10-16-25)31(34)33(24-27-19-13-8-14-20-27)29(30)22-26-17-11-7-12-18-26/h6-20,28-30H,21-24H2,1-5H3/t28-,29+,30+/m0/s1.
What are the key properties of (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
(3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one has a molecular weight of 499.77 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-1,3,6-tribenzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one is sourced from PubChem (CID 59032219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).