tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate

C36H48F2N2O4Si — CID 59167976

IUPACtert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC[C@H]([C@@H](O[Si](C)(C)C)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H48F2N2O4Si/c1-36(2,3)43-35(41)40-31(18-19-33(40)42-4)34(44-45(5,6)7)32(22-28-20-29(37)23-30(38)21-28)39(24-26-14-10-8-11-15-26)25-27-16-12-9-13-17-27/h8-17,20-21,23,31-34H,18-19,22,24-25H2,1-7H3/t31-,32+,33?,34-/m1/s1
InChIKeyRJDUSYFZZLBQGD-HECDAVGJSA-N
MW638.87 g/mol
LogP8.17
Rot. Bonds12

About tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate (PubChem CID 59167976) has the molecular formula C36H48F2N2O4Si and a molecular weight of 638.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate
PubChem CID59167976
Molecular FormulaC36H48F2N2O4Si
Molecular Weight638.87 g/mol
Exact Mass638.34
IUPAC Nametert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC[C@H]([C@@H](O[Si](C)(C)C)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H48F2N2O4Si/c1-36(2,3)43-35(41)40-31(18-19-33(40)42-4)34(44-45(5,6)7)32(22-28-20-29(37)23-30(38)21-28)39(24-26-14-10-8-11-15-26)25-27-16-12-9-13-17-27/h8-17,20-21,23,31-34H,18-19,22,24-25H2,1-7H3/t31-,32+,33?,34-/m1/s1
InChIKeyRJDUSYFZZLBQGD-HECDAVGJSA-N
XLogP8.17
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate (CID 59167976) is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate is COC1CC[C@H]([C@@H](O[Si](C)(C)C)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate?
The InChIKey is RJDUSYFZZLBQGD-HECDAVGJSA-N. The full InChI is InChI=1S/C36H48F2N2O4Si/c1-36(2,3)43-35(41)40-31(18-19-33(40)42-4)34(44-45(5,6)7)32(22-28-20-29(37)23-30(38)21-28)39(24-26-14-10-8-11-15-26)25-27-16-12-9-13-17-27/h8-17,20-21,23,31-34H,18-19,22,24-25H2,1-7H3/t31-,32+,33?,34-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate has a molecular weight of 638.87 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59167976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).