tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C44H55NO6Si — CID 11320101

About tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11320101) has the molecular formula C44H55NO6Si and a molecular weight of 722.01 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
• PubChem CID: 11320101
• Molecular Formula: C44H55NO6Si
• Molecular Weight: 722.01 g/mol
• Exact Mass: 721.38
• IUPAC Name: tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
• SMILES: CC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H55NO6Si/c1-33(46)28-29-38-40(48-30-34-20-12-8-13-21-34)41(49-31-35-22-14-9-15-23-35)39(45(38)42(47)51-43(2,3)4)32-50-52(44(5,6)7,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,38-41H,28-32H2,1-7H3/t38-,39-,40-,41-/m1/s1
• InChIKey: JECLOVDUHZCMRU-GAKQXGIYSA-N
• XLogP: 8.09
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.01
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 11320101) is tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is CC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

The InChIKey is JECLOVDUHZCMRU-GAKQXGIYSA-N. The full InChI is InChI=1S/C44H55NO6Si/c1-33(46)28-29-38-40(48-30-34-20-12-8-13-21-34)41(49-31-35-22-14-9-15-23-35)39(45(38)42(47)51-43(2,3)4)32-50-52(44(5,6)7,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,38-41H,28-32H2,1-7H3/t38-,39-,40-,41-/m1/s1.

What are the key properties of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 722.01 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11320101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).