tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C43H59NO4Si — CID 11578412

IUPACtert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCC[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C=C)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H59NO4Si/c1-9-11-24-36(25-21-32-47-49(42(6,7)8,38-26-17-13-18-27-38)39-28-19-14-20-29-39)43(10-2)31-30-37(44(43)40(45)48-41(3,4)5)34-46-33-35-22-15-12-16-23-35/h9-10,12-20,22-23,26-29,36-37H,1-2,11,21,24-25,30-34H2,3-8H3/t36-,37-,43-/m0/s1
InChIKeyJUSATGRKNSKERQ-QJODFBJXSA-N
MW682.03 g/mol
LogP9.47
Rot. Bonds16

About tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 11578412) has the molecular formula C43H59NO4Si and a molecular weight of 682.03 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID11578412
Molecular FormulaC43H59NO4Si
Molecular Weight682.03 g/mol
Exact Mass681.42
IUPAC Nametert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCC[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C=C)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H59NO4Si/c1-9-11-24-36(25-21-32-47-49(42(6,7)8,38-26-17-13-18-27-38)39-28-19-14-20-29-39)43(10-2)31-30-37(44(43)40(45)48-41(3,4)5)34-46-33-35-22-15-12-16-23-35/h9-10,12-20,22-23,26-29,36-37H,1-2,11,21,24-25,30-34H2,3-8H3/t36-,37-,43-/m0/s1
InChIKeyJUSATGRKNSKERQ-QJODFBJXSA-N
XLogP9.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4S)-3-[(2S,3R,5R)-5-methoxy-3,5-diphenyloxolan-2-yl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10649971
tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
CID 71173871
tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
CID 71173872
tert-butyl (2R,3S,4R)-4-({1-[3,5-bis(trifluoromethyl)phenyl]vinyl}oxy)-2-({[tert-butyl(dimethyl)silyl]oxy}methyl)-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 86627375
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
benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohept-6-en-2-yl]-N-(3-methylbutyl)carbamate
CID 89934016
benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoroheptan-2-yl]-N-(3-methylbutyl)carbamate
CID 89934017
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
2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 155054674
2,2-difluoroethyl (2S,5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 177910379
tert-butyl (5S)-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11144938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is C=CCC[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C=C)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is JUSATGRKNSKERQ-QJODFBJXSA-N. The full InChI is InChI=1S/C43H59NO4Si/c1-9-11-24-36(25-21-32-47-49(42(6,7)8,38-26-17-13-18-27-38)39-28-19-14-20-29-39)43(10-2)31-30-37(44(43)40(45)48-41(3,4)5)34-46-33-35-22-15-12-16-23-35/h9-10,12-20,22-23,26-29,36-37H,1-2,11,21,24-25,30-34H2,3-8H3/t36-,37-,43-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 682.03 g/mol, XLogP of 9.47, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11578412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).