(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one

C31H39NO3Si — CID 122224826

IUPAC(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCC(C)(C)[Si](OCCCC[C@H]1NC(=O)C[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39NO3Si/c1-31(2,3)36(26-17-9-5-10-18-26,27-19-11-6-12-20-27)35-22-14-13-21-28-29(23-30(33)32-28)34-24-25-15-7-4-8-16-25/h4-12,15-20,28-29H,13-14,21-24H2,1-3H3,(H,32,33)/t28-,29+/m1/s1
InChIKeySSBKKTQRKSGIJQ-WDYNHAJCSA-N
MW501.74 g/mol
LogP5.21
Rot. Bonds11

About (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one

(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one (PubChem CID 122224826) has the molecular formula C31H39NO3Si and a molecular weight of 501.74 g/mol. Its IUPAC name is (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
PubChem CID122224826
Molecular FormulaC31H39NO3Si
Molecular Weight501.74 g/mol
Exact Mass501.27
IUPAC Name(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCC(C)(C)[Si](OCCCC[C@H]1NC(=O)C[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39NO3Si/c1-31(2,3)36(26-17-9-5-10-18-26,27-19-11-6-12-20-27)35-22-14-13-21-28-29(23-30(33)32-28)34-24-25-15-7-4-8-16-25/h4-12,15-20,28-29H,13-14,21-24H2,1-3H3,(H,32,33)/t28-,29+/m1/s1
InChIKeySSBKKTQRKSGIJQ-WDYNHAJCSA-N
XLogP5.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one (CID 122224826) is (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one is CC(C)(C)[Si](OCCCC[C@H]1NC(=O)C[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one?
The InChIKey is SSBKKTQRKSGIJQ-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H39NO3Si/c1-31(2,3)36(26-17-9-5-10-18-26,27-19-11-6-12-20-27)35-22-14-13-21-28-29(23-30(33)32-28)34-24-25-15-7-4-8-16-25/h4-12,15-20,28-29H,13-14,21-24H2,1-3H3,(H,32,33)/t28-,29+/m1/s1.
What are the key properties of (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one?
(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one has a molecular weight of 501.74 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 122224826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).