tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate

C30H45NO8Si — CID 11028231

IUPACtert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESCOCO[C@H]1[C@H](OCOC)C(O)N(C(=O)OC(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H45NO8Si/c1-29(2,3)39-28(33)31-24(25(36-20-34-7)26(27(31)32)37-21-35-8)19-38-40(30(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-27,32H,19-21H2,1-8H3/t24-,25-,26+,27?/m1/s1
InChIKeyANDDQQOFESNPQK-WFZAHQNKSA-N
MW575.78 g/mol
LogP3.48
Rot. Bonds11

About tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 11028231) has the molecular formula C30H45NO8Si and a molecular weight of 575.78 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID11028231
Molecular FormulaC30H45NO8Si
Molecular Weight575.78 g/mol
Exact Mass575.29
IUPAC Nametert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESCOCO[C@H]1[C@H](OCOC)C(O)N(C(=O)OC(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H45NO8Si/c1-29(2,3)39-28(33)31-24(25(36-20-34-7)26(27(31)32)37-21-35-8)19-38-40(30(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-27,32H,19-21H2,1-8H3/t24-,25-,26+,27?/m1/s1
InChIKeyANDDQQOFESNPQK-WFZAHQNKSA-N
XLogP3.48
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-hydroxypyrrolidine
CID 44556602
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
(2S,3S,4S)-tert-butyl 3-allyl-2-(((tert-butyldiphenylsilyl)oxy)methyl)-3-hydroxy-2-((methoxymethoxy)methyl)-4-methylpyrrolidine-1-carboxylate
CID 139040654
tert-butyl (4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 146169719
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10742413
tert-butyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11016561
Tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11144905
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 23511919
tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57755406
(2R,3R)-3-(tert-butyldiphenylsilanoxy)-2-hydroxymethylpyrrolidine-1-carboxylic Acid Tert-Butyl Ester
CID 57974645
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67033335
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67033521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate (CID 11028231) is tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate is COCO[C@H]1[C@H](OCOC)C(O)N(C(=O)OC(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is ANDDQQOFESNPQK-WFZAHQNKSA-N. The full InChI is InChI=1S/C30H45NO8Si/c1-29(2,3)39-28(33)31-24(25(36-20-34-7)26(27(31)32)37-21-35-8)19-38-40(30(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-27,32H,19-21H2,1-8H3/t24-,25-,26+,27?/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 575.78 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11028231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).