benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate

C33H37NO4Si — CID 102491472

IUPACbenzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C[C@@H]1CC[C@@H](C2C=CC(=O)O2)N1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37NO4Si/c1-33(2,3)39(27-15-9-5-10-16-27,28-17-11-6-12-18-28)24-26-19-20-29(30-21-22-31(35)38-30)34(26)32(36)37-23-25-13-7-4-8-14-25/h4-18,21-22,26,29-30H,19-20,23-24H2,1-3H3/t26-,29-,30?/m0/s1
InChIKeyFYUQCMPIANXVJK-QOXPCENISA-N
MW539.75 g/mol
LogP5.70
Rot. Bonds7

About benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate

benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 102491472) has the molecular formula C33H37NO4Si and a molecular weight of 539.75 g/mol. Its IUPAC name is benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate
PubChem CID102491472
Molecular FormulaC33H37NO4Si
Molecular Weight539.75 g/mol
Exact Mass539.25
IUPAC Namebenzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C[C@@H]1CC[C@@H](C2C=CC(=O)O2)N1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37NO4Si/c1-33(2,3)39(27-15-9-5-10-16-27,28-17-11-6-12-18-28)24-26-19-20-29(30-21-22-31(35)38-30)34(26)32(36)37-23-25-13-7-4-8-14-25/h4-18,21-22,26,29-30H,19-20,23-24H2,1-3H3/t26-,29-,30?/m0/s1
InChIKeyFYUQCMPIANXVJK-QOXPCENISA-N
XLogP5.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
CID 138972336
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate (CID 102491472) is benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)[Si](C[C@@H]1CC[C@@H](C2C=CC(=O)O2)N1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is FYUQCMPIANXVJK-QOXPCENISA-N. The full InChI is InChI=1S/C33H37NO4Si/c1-33(2,3)39(27-15-9-5-10-16-27,28-17-11-6-12-18-28)24-26-19-20-29(30-21-22-31(35)38-30)34(26)32(36)37-23-25-13-7-4-8-14-25/h4-18,21-22,26,29-30H,19-20,23-24H2,1-3H3/t26-,29-,30?/m0/s1.
What are the key properties of benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 539.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102491472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).