tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate

C34H39F2NO5Si — CID 11467584

IUPACtert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)C(=C(F)F)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H39F2NO5Si/c1-33(2,3)42-32(39)37-22-28(41-31(38)24-16-10-7-11-17-24)29(30(35)36)27(37)23-40-43(34(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3/t27-,28+/m1/s1
InChIKeyHTDBOWRNOLLIQM-IZLXSDGUSA-N
MW607.77 g/mol
LogP6.56
Rot. Bonds7

About tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate (PubChem CID 11467584) has the molecular formula C34H39F2NO5Si and a molecular weight of 607.77 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
PubChem CID11467584
Molecular FormulaC34H39F2NO5Si
Molecular Weight607.77 g/mol
Exact Mass607.26
IUPAC Nametert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)C(=C(F)F)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H39F2NO5Si/c1-33(2,3)42-32(39)37-22-28(41-31(38)24-16-10-7-11-17-24)29(30(35)36)27(37)23-40-43(34(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3/t27-,28+/m1/s1
InChIKeyHTDBOWRNOLLIQM-IZLXSDGUSA-N
XLogP6.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(2S,4R)-1-tert-butyl 2-methyl 4-((4-(difluoromethyl)benzoyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 124201573
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
2-[3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]ethyl benzoate
CID 17820986
(2R,3R,4S)-3-Benzoyloxy-N-benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidine
CID 67157467
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
(2R,4R)-tert-butyl 4-(allyloxy)-2-((1S,2S)-2-(benzyloxycarbonyl)-1-(tert-butyldimethylsilyloxy)-3-(3,5-difluorophenyl)propyl)pyrrolidine-1-carboxylate
CID 67316571
tert-butyl (2R,3S,4R)-4-{[3,5-bis(trifluoromethyl)benzoyl]oxy}-2-({[tert-butyl(dimethyl)silyl]oxy}methyl)-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 86627376
Tert-butyl (2R,5S)-2-[(R)-{[tert-butyl(dimethyl)silyl]oxy}(phenyl)methyl]-5-{4-[(2-fluorobenzyl)(methyl)carbamoyl]benzyl}pyrrolidine-1-carboxylate
CID 86670470
benzoyl (2R,4R)-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290391
(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 87673734

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate (CID 11467584) is tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)C(=C(F)F)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate?
The InChIKey is HTDBOWRNOLLIQM-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H39F2NO5Si/c1-33(2,3)42-32(39)37-22-28(41-31(38)24-16-10-7-11-17-24)29(30(35)36)27(37)23-40-43(34(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3/t27-,28+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate has a molecular weight of 607.77 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11467584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).