[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium

C35H50BNO5PSi+ — CID 91361759

IUPAC[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium
SMILESCB(O)N1CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1CC=O.COC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O2P.C13H28BNO3Si/c1-24-22(23)17-18-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-13(2,3)19(5,6)18-12-7-9-15(14(4)17)11(12)8-10-16/h2-16H,17-18H2,1H3;10-12,17H,7-9H2,1-6H3/q+1;/t;11-,12?/m.0/s1
InChIKeySTZWDPPWSPTDHU-UIASNDIYSA-N
MW634.66 g/mol
LogP5.69
Rot. Bonds11

About [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium

[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium (PubChem CID 91361759) has the molecular formula C35H50BNO5PSi+ and a molecular weight of 634.66 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium
PubChem CID91361759
Molecular FormulaC35H50BNO5PSi+
Molecular Weight634.66 g/mol
Exact Mass634.33
IUPAC Name[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium
SMILESCB(O)N1CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1CC=O.COC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O2P.C13H28BNO3Si/c1-24-22(23)17-18-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-13(2,3)19(5,6)18-12-7-9-15(14(4)17)11(12)8-10-16/h2-16H,17-18H2,1H3;10-12,17H,7-9H2,1-6H3/q+1;/t;11-,12?/m.0/s1
InChIKeySTZWDPPWSPTDHU-UIASNDIYSA-N
XLogP5.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate
CID 90886951
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
CID 59910557
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
CID 59910577
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate
CID 100997154
3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide
CID 126959591
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium?
The IUPAC name of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium (CID 91361759) is [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium.
What is the SMILES notation for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium?
The canonical SMILES for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium is CB(O)N1CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1CC=O.COC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium?
The InChIKey is STZWDPPWSPTDHU-UIASNDIYSA-N. The full InChI is InChI=1S/C22H22O2P.C13H28BNO3Si/c1-24-22(23)17-18-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-13(2,3)19(5,6)18-12-7-9-15(14(4)17)11(12)8-10-16/h2-16H,17-18H2,1H3;10-12,17H,7-9H2,1-6H3/q+1;/t;11-,12?/m.0/s1.
What are the key properties of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium?
[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium has a molecular weight of 634.66 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium is sourced from PubChem (CID 91361759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).