tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate

C32H59NO5Si2 — CID 10919046

IUPACtert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCOCc1ccccc1
InChIInChI=1S/C32H59NO5Si2/c1-30(2,3)36-29(34)33-23-27(37-39(10,11)31(4,5)6)28(38-40(12,13)32(7,8)9)26(33)21-17-18-22-35-24-25-19-15-14-16-20-25/h14-16,19-20,26-28H,17-18,21-24H2,1-13H3/t26-,27-,28-/m0/s1
InChIKeyOTWYFTDHEUHTCJ-KCHLEUMXSA-N
MW594.00 g/mol
LogP8.77
Rot. Bonds11

About tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate (PubChem CID 10919046) has the molecular formula C32H59NO5Si2 and a molecular weight of 594.00 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate
PubChem CID10919046
Molecular FormulaC32H59NO5Si2
Molecular Weight594.00 g/mol
Exact Mass593.39
IUPAC Nametert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCOCc1ccccc1
InChIInChI=1S/C32H59NO5Si2/c1-30(2,3)36-29(34)33-23-27(37-39(10,11)31(4,5)6)28(38-40(12,13)32(7,8)9)26(33)21-17-18-22-35-24-25-19-15-14-16-20-25/h14-16,19-20,26-28H,17-18,21-24H2,1-13H3/t26-,27-,28-/m0/s1
InChIKeyOTWYFTDHEUHTCJ-KCHLEUMXSA-N
XLogP8.77
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.00
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 59733910
(Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine
CID 67406569
tert-butyl (2S,4S)-4-fluoro-2-(4-phenylmethoxybut-2-enoxymethyl)pyrrolidine-1-carboxylate
CID 67406570
tert-Butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-2-({[tert-butyl(dimethyl)silyl]oxy}methyl)-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 86627377
Tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate
CID 91073694
Tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate
CID 91592569
benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217988
benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217990
tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate
CID 134282041
tert-butyl (2R)-2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate
CID 134282044
tert-butyl 2-[(2R,3R)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate
CID 134282084

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate (CID 10919046) is tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCOCc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate?
The InChIKey is OTWYFTDHEUHTCJ-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H59NO5Si2/c1-30(2,3)36-29(34)33-23-27(37-39(10,11)31(4,5)6)28(38-40(12,13)32(7,8)9)26(33)21-17-18-22-35-24-25-19-15-14-16-20-25/h14-16,19-20,26-28H,17-18,21-24H2,1-13H3/t26-,27-,28-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate has a molecular weight of 594.00 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-phenylmethoxybutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10919046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).