tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate

C31H47NO4Si — CID 140741832

IUPACtert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate
SMILESCCCCCO[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H47NO4Si/c1-8-9-16-21-34-26-22-25(32(23-26)29(33)36-30(2,3)4)24-35-37(31(5,6)7,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,25-26H,8-9,16,21-24H2,1-7H3/t25-,26-/m1/s1
InChIKeyFTJBJROFOYXZMO-CLJLJLNGSA-N
MW525.81 g/mol
LogP6.15
Rot. Bonds10

About tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate (PubChem CID 140741832) has the molecular formula C31H47NO4Si and a molecular weight of 525.81 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate
PubChem CID140741832
Molecular FormulaC31H47NO4Si
Molecular Weight525.81 g/mol
Exact Mass525.33
IUPAC Nametert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate
SMILESCCCCCO[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H47NO4Si/c1-8-9-16-21-34-26-22-25(32(23-26)29(33)36-30(2,3)4)24-35-37(31(5,6)7,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,25-26H,8-9,16,21-24H2,1-7H3/t25-,26-/m1/s1
InChIKeyFTJBJROFOYXZMO-CLJLJLNGSA-N
XLogP6.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 56.15
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'}

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Related Compounds

tert-Butyl (2R,4R)-4-((tert-butyldiphenylsilyl)oxy)-2-ethynylpyrrolidine-1-carboxylate
CID 91299586
(S)-tert-Butyl 2-(((tert-butyldiphenylsilyl)oxy)methyl)-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (4R)-4-[(E)-2-[tert-butyl(diphenyl)silyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10742825
tert-butyl (4R)-4-[2-[tert-butyl(diphenyl)silyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10837991
tert-butyl (4R)-4-[2-[dimethyl(phenyl)silyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15383274
tert-butyl (1R,3S,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10863327
tert-Butyl (R)-2-(((tert-butyldiphenylsilyl)oxy)methyl)-5-oxopyrrolidine-1-carboxylate
CID 11826537
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-hydroxypyrrolidine
CID 44556602
trans-4-amino-1-tert-butoxycarbonyl(2S)-(tert-butyldiphenylsilyloxy)methylpyrrolidine
CID 69332987
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780086
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 170521985
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 172577445

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate (CID 140741832) is tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate is CCCCCO[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate?
The InChIKey is FTJBJROFOYXZMO-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H47NO4Si/c1-8-9-16-21-34-26-22-25(32(23-26)29(33)36-30(2,3)4)24-35-37(31(5,6)7,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,25-26H,8-9,16,21-24H2,1-7H3/t25-,26-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate has a molecular weight of 525.81 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pentoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140741832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).