tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate

C35H49F2NO6Si — CID 91323915

IUPACtert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H49F2NO6Si/c1-10-16-41-28-21-30(38(22-28)33(40)43-34(2,3)4)31(44-45(8,9)35(5,6)7)29(19-25-17-26(36)20-27(37)18-25)32(39)42-23-24-14-12-11-13-15-24/h10-15,17-18,20,28-31H,1,16,19,21-23H2,2-9H3/t28-,29+,30?,31+/m1/s1
InChIKeyITFJJERREKPCFX-MZYSEHNVSA-N
MW645.86 g/mol
LogP7.84
Rot. Bonds12

About tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 91323915) has the molecular formula C35H49F2NO6Si and a molecular weight of 645.86 g/mol. Its IUPAC name is tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID91323915
Molecular FormulaC35H49F2NO6Si
Molecular Weight645.86 g/mol
Exact Mass645.33
IUPAC Nametert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H49F2NO6Si/c1-10-16-41-28-21-30(38(22-28)33(40)43-34(2,3)4)31(44-45(8,9)35(5,6)7)29(19-25-17-26(36)20-27(37)18-25)32(39)42-23-24-14-12-11-13-15-24/h10-15,17-18,20,28-31H,1,16,19,21-23H2,2-9H3/t28-,29+,30?,31+/m1/s1
InChIKeyITFJJERREKPCFX-MZYSEHNVSA-N
XLogP7.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.86
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11330957
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11397598
tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
CID 11467584
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4R)-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363267
(4R)-4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 11050056
(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-phenylmethoxypropanoic acid
CID 57880911
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 58697527
(4S)-4-benzyl-3-[(5S)-5-{[tert-butyl(dimethyl)silyl]oxy}-5-(4-fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 59643923
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67316088
(2R,4R)-tert-butyl 2-((1S,2S)-2-(benzyloxycarbonyl)-1-(tert-butyldimethylsilyloxy)-3-(3,5-difluorophenyl)propyl)-4-hydroxypyrrolidine-1-carboxylate
CID 67316089
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 67316570

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate (CID 91323915) is tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@@H]1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is ITFJJERREKPCFX-MZYSEHNVSA-N. The full InChI is InChI=1S/C35H49F2NO6Si/c1-10-16-41-28-21-30(38(22-28)33(40)43-34(2,3)4)31(44-45(8,9)35(5,6)7)29(19-25-17-26(36)20-27(37)18-25)32(39)42-23-24-14-12-11-13-15-24/h10-15,17-18,20,28-31H,1,16,19,21-23H2,2-9H3/t28-,29+,30?,31+/m1/s1.
What are the key properties of tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 645.86 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91323915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).