benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C36H67NO7Si3 — CID 11274047

IUPACbenzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)OCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H67NO7Si3/c1-27(38)40-25-23-30(43-46(13,14)35(5,6)7)32(44-47(15,16)36(8,9)10)31-29(42-45(11,12)34(2,3)4)22-24-37(31)33(39)41-26-28-20-18-17-19-21-28/h17-21,29-32H,22-26H2,1-16H3/t29-,30+,31+,32-/m0/s1
InChIKeyFQYGMKHIZGOFQQ-BVEPWEIPSA-N
MW710.19 g/mol
LogP9.52
Rot. Bonds13

About benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 11274047) has the molecular formula C36H67NO7Si3 and a molecular weight of 710.19 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID11274047
Molecular FormulaC36H67NO7Si3
Molecular Weight710.19 g/mol
Exact Mass709.42
IUPAC Namebenzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)OCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H67NO7Si3/c1-27(38)40-25-23-30(43-46(13,14)35(5,6)7)32(44-47(15,16)36(8,9)10)31-29(42-45(11,12)34(2,3)4)22-24-37(31)33(39)41-26-28-20-18-17-19-21-28/h17-21,29-32H,22-26H2,1-16H3/t29-,30+,31+,32-/m0/s1
InChIKeyFQYGMKHIZGOFQQ-BVEPWEIPSA-N
XLogP9.52
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.19
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592
Dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
CID 77462489
benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217988
benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217990
dibenzyl (2R,3S,4S)-4-fluoro-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 142503988
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate
CID 11546863
tert-butyl (4R)-4-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11953595
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexyl] 2,2-dimethylpropanoate
CID 44179085
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 45103068
tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
CID 57413410

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 11274047) is benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(=O)OCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is FQYGMKHIZGOFQQ-BVEPWEIPSA-N. The full InChI is InChI=1S/C36H67NO7Si3/c1-27(38)40-25-23-30(43-46(13,14)35(5,6)7)32(44-47(15,16)36(8,9)10)31-29(42-45(11,12)34(2,3)4)22-24-37(31)33(39)41-26-28-20-18-17-19-21-28/h17-21,29-32H,22-26H2,1-16H3/t29-,30+,31+,32-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 710.19 g/mol, XLogP of 9.52, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[(1R,2R)-4-acetyloxy-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11274047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).