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

C35H44F2N2O4Si — CID 59167989

IUPACtert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H44F2N2O4Si/c1-35(2,3)42-34(41)39-30(17-18-32(39)40)33(43-44(4,5)6)31(21-27-19-28(36)22-29(37)20-27)38(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26/h7-16,19-20,22,30-31,33H,17-18,21,23-24H2,1-6H3/t30-,31+,33-/m1/s1
InChIKeyPZRGULAEKPJDLC-IALKSABESA-N
MW622.83 g/mol
LogP7.72
Rot. Bonds11

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

tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 59167989) has the molecular formula C35H44F2N2O4Si and a molecular weight of 622.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID59167989
Molecular FormulaC35H44F2N2O4Si
Molecular Weight622.83 g/mol
Exact Mass622.30
IUPAC Nametert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H44F2N2O4Si/c1-35(2,3)42-34(41)39-30(17-18-32(39)40)33(43-44(4,5)6)31(21-27-19-28(36)22-29(37)20-27)38(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26/h7-16,19-20,22,30-31,33H,17-18,21,23-24H2,1-6H3/t30-,31+,33-/m1/s1
InChIKeyPZRGULAEKPJDLC-IALKSABESA-N
XLogP7.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.72
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-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate (CID 59167989) is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is PZRGULAEKPJDLC-IALKSABESA-N. The full InChI is InChI=1S/C35H44F2N2O4Si/c1-35(2,3)42-34(41)39-30(17-18-32(39)40)33(43-44(4,5)6)31(21-27-19-28(36)22-29(37)20-27)38(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26/h7-16,19-20,22,30-31,33H,17-18,21,23-24H2,1-6H3/t30-,31+,33-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 622.83 g/mol, XLogP of 7.72, 11 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-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 59167989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).