tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate

C28H41NO5Si — CID 86634395

IUPACtert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1COCCO
InChIInChI=1S/C28H41NO5Si/c1-27(2,3)33-26(31)29-18-17-25(24(29)21-32-20-19-30)34-35(28(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,24-25,30H,17-21H2,1-6H3/t24-,25+/m1/s1
InChIKeyKQTXPTZJUPVBPW-RPBOFIJWSA-N
MW499.72 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86634395) has the molecular formula C28H41NO5Si and a molecular weight of 499.72 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID86634395
Molecular FormulaC28H41NO5Si
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Nametert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1COCCO
InChIInChI=1S/C28H41NO5Si/c1-27(2,3)33-26(31)29-18-17-25(24(29)21-32-20-19-30)34-35(28(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,24-25,30H,17-21H2,1-6H3/t24-,25+/m1/s1
InChIKeyKQTXPTZJUPVBPW-RPBOFIJWSA-N
XLogP3.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-hydroxypyrrolidine
CID 44556602
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
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-methoxypyrrolidine
CID 10885179
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypiperidine-1-carboxylate
CID 101467337
tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840091
tert-butyl (4S)-4-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840127
tert-butyl (2S,6S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-1-oxa-7-azaspiro[5.5]undecane-7-carboxylate
CID 134865039
tert-butyl (3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 134920326
tert-butyl (4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 135067649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate (CID 86634395) is tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1COCCO.
What is the InChIKey of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KQTXPTZJUPVBPW-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H41NO5Si/c1-27(2,3)33-26(31)29-18-17-25(24(29)21-32-20-19-30)34-35(28(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,24-25,30H,17-21H2,1-6H3/t24-,25+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86634395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).