tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate

C43H61NO3Si — CID 134853167

IUPACtert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C[C@H](c2ccc(CCCCCCCC)cc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H61NO3Si/c1-9-11-12-13-14-17-23-34-28-30-35(31-29-34)39-32-36(22-10-2)44(41(45)47-42(3,4)5)40(39)33-46-48(43(6,7)8,37-24-18-15-19-25-37)38-26-20-16-21-27-38/h10,15-16,18-21,24-31,36,39-40H,2,9,11-14,17,22-23,32-33H2,1,3-8H3/t36-,39+,40+/m0/s1
InChIKeyQGTNYLIGAPXNDP-HOAOOSOUSA-N
MW668.05 g/mol
LogP10.20
Rot. Bonds15

About tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 134853167) has the molecular formula C43H61NO3Si and a molecular weight of 668.05 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID134853167
Molecular FormulaC43H61NO3Si
Molecular Weight668.05 g/mol
Exact Mass667.44
IUPAC Nametert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C[C@H](c2ccc(CCCCCCCC)cc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H61NO3Si/c1-9-11-12-13-14-17-23-34-28-30-35(31-29-34)39-32-36(22-10-2)44(41(45)47-42(3,4)5)40(39)33-46-48(43(6,7)8,37-24-18-15-19-25-37)38-26-20-16-21-27-38/h10,15-16,18-21,24-31,36,39-40H,2,9,11-14,17,22-23,32-33H2,1,3-8H3/t36-,39+,40+/m0/s1
InChIKeyQGTNYLIGAPXNDP-HOAOOSOUSA-N
XLogP10.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.05
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(E)-8-(4-phenylphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145971565
tert-butyl (2S)-2-[[(E)-10-(4-phenylphenyl)dec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145973411
tert-butyl (2S)-2-[[(E)-11-(4-phenylphenyl)undec-10-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145973547
tert-butyl (1R,3S,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10863327
tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate
CID 59167909
tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate
CID 70790291
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
CID 10885794
tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 11578412
tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate
CID 101394724
tert-butyl (2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-1-enylpyrrolidine-1-carboxylate
CID 134853097
tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate
CID 134853168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate (CID 134853167) is tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1C[C@H](c2ccc(CCCCCCCC)cc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is QGTNYLIGAPXNDP-HOAOOSOUSA-N. The full InChI is InChI=1S/C43H61NO3Si/c1-9-11-12-13-14-17-23-34-28-30-35(31-29-34)39-32-36(22-10-2)44(41(45)47-42(3,4)5)40(39)33-46-48(43(6,7)8,37-24-18-15-19-25-37)38-26-20-16-21-27-38/h10,15-16,18-21,24-31,36,39-40H,2,9,11-14,17,22-23,32-33H2,1,3-8H3/t36-,39+,40+/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 668.05 g/mol, XLogP of 10.20, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134853167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).