benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate

C28H49NO5Si2 — CID 134831445

IUPACbenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H49NO5Si2/c1-12-16-22-24(30)25(34-36(10,11)28(5,6)7)23(20-33-35(8,9)27(2,3)4)29(22)26(31)32-19-21-17-14-13-15-18-21/h12-15,17-18,22-25,30H,1,16,19-20H2,2-11H3/t22-,23-,24-,25-/m1/s1
InChIKeyGLYDDCWJHDJEFY-ZGFBMJKBSA-N
MW535.87 g/mol
LogP6.73
Rot. Bonds9

About benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 134831445) has the molecular formula C28H49NO5Si2 and a molecular weight of 535.87 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID134831445
Molecular FormulaC28H49NO5Si2
Molecular Weight535.87 g/mol
Exact Mass535.31
IUPAC Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H49NO5Si2/c1-12-16-22-24(30)25(34-36(10,11)28(5,6)7)23(20-33-35(8,9)27(2,3)4)29(22)26(31)32-19-21-17-14-13-15-18-21/h12-15,17-18,22-25,30H,1,16,19-20H2,2-11H3/t22-,23-,24-,25-/m1/s1
InChIKeyGLYDDCWJHDJEFY-ZGFBMJKBSA-N
XLogP6.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 11747025
benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 15382873
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 68284253
tert-butyl (2S,4R)-4-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89989930
(2R,3R,4R)-benzyl 2-(acetoxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 118217987
(2R,3S,4S)-benzyl 2-(acetoxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate
CID 118217989
benzyl (2R,3R,4R)-3-fluoro-2-(hydroxymethyl)-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 140679263
benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 140679266
benzyl (2S,3R,4R)-4-fluoro-2-(hydroxymethyl)-3-methoxypyrrolidine-1-carboxylate
CID 140741839

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate (CID 134831445) is benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is GLYDDCWJHDJEFY-ZGFBMJKBSA-N. The full InChI is InChI=1S/C28H49NO5Si2/c1-12-16-22-24(30)25(34-36(10,11)28(5,6)7)23(20-33-35(8,9)27(2,3)4)29(22)26(31)32-19-21-17-14-13-15-18-21/h12-15,17-18,22-25,30H,1,16,19-20H2,2-11H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 535.87 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134831445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).