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

C36H48F2N2O3Si — CID 59167909

IUPACtert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[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/C36H48F2N2O3Si/c1-26-18-19-32(40(26)35(41)42-36(2,3)4)34(43-44(5,6)7)33(22-29-20-30(37)23-31(38)21-29)39(24-27-14-10-8-11-15-27)25-28-16-12-9-13-17-28/h8-17,20-21,23,26,32-34H,18-19,22,24-25H2,1-7H3/t26?,32-,33+,34-/m1/s1
InChIKeyLLPQAZQUBOYQSB-JJIJDBLKSA-N
MW622.87 g/mol
LogP8.59
Rot. Bonds11

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

tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 59167909) has the molecular formula C36H48F2N2O3Si and a molecular weight of 622.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID59167909
Molecular FormulaC36H48F2N2O3Si
Molecular Weight622.87 g/mol
Exact Mass622.34
IUPAC Nametert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[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/C36H48F2N2O3Si/c1-26-18-19-32(40(26)35(41)42-36(2,3)4)34(43-44(5,6)7)33(22-29-20-30(37)23-31(38)21-29)39(24-27-14-10-8-11-15-27)25-28-16-12-9-13-17-28/h8-17,20-21,23,26,32-34H,18-19,22,24-25H2,1-7H3/t26?,32-,33+,34-/m1/s1
InChIKeyLLPQAZQUBOYQSB-JJIJDBLKSA-N
XLogP8.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.87
LogP ≤ 58.59
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 tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate (CID 59167909) is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate is CC1CC[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-methylpyrrolidine-1-carboxylate?
The InChIKey is LLPQAZQUBOYQSB-JJIJDBLKSA-N. The full InChI is InChI=1S/C36H48F2N2O3Si/c1-26-18-19-32(40(26)35(41)42-36(2,3)4)34(43-44(5,6)7)33(22-29-20-30(37)23-31(38)21-29)39(24-27-14-10-8-11-15-27)25-28-16-12-9-13-17-28/h8-17,20-21,23,26,32-34H,18-19,22,24-25H2,1-7H3/t26?,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-methylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 622.87 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59167909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).