tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate

C28H37NO4Si — CID 142989267

IUPACtert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
SMILESC#CC1(O)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO4Si/c1-8-28(31)20-19-22(29(28)25(30)33-26(2,3)4)21-32-34(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,22,31H,19-21H2,2-7H3/t22-,28?/m0/s1
InChIKeyTXPIJJSLSVYXIA-XYXHBKGXSA-N
MW479.69 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate

tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 142989267) has the molecular formula C28H37NO4Si and a molecular weight of 479.69 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
PubChem CID142989267
Molecular FormulaC28H37NO4Si
Molecular Weight479.69 g/mol
Exact Mass479.25
IUPAC Nametert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
SMILESC#CC1(O)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO4Si/c1-8-28(31)20-19-22(29(28)25(30)33-26(2,3)4)21-32-34(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,22,31H,19-21H2,2-7H3/t22-,28?/m0/s1
InChIKeyTXPIJJSLSVYXIA-XYXHBKGXSA-N
XLogP4.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
tert-butyl (2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dideuterio-5-hydroxypyrrolidine-1-carboxylate
CID 10994149
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
tert-butyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxomorpholine-4-carboxylate
CID 77297161
methyl (3S,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 167381104
tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(dimethylamino)pyrrolidine-1-carboxylate
CID 139939732
tert-butyl (2S,4S)-4-(aminomethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 140846318
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate (CID 142989267) is tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate is C#CC1(O)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is TXPIJJSLSVYXIA-XYXHBKGXSA-N. The full InChI is InChI=1S/C28H37NO4Si/c1-8-28(31)20-19-22(29(28)25(30)33-26(2,3)4)21-32-34(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,22,31H,19-21H2,2-7H3/t22-,28?/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 479.69 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142989267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).