benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate

C21H35NO5Si — CID 135013650

IUPACbenzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)[C@@H]1C(O)CO
InChIInChI=1S/C21H35NO5Si/c1-15-18(27-28(5,6)21(2,3)4)12-22(19(15)17(24)13-23)20(25)26-14-16-10-8-7-9-11-16/h7-11,15,17-19,23-24H,12-14H2,1-6H3/t15-,17?,18-,19-/m0/s1
InChIKeyBGGZMPAJOFSAMC-FYWHIHEHSA-N
MW409.60 g/mol
LogP3.39
Rot. Bonds6

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

benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 135013650) has the molecular formula C21H35NO5Si and a molecular weight of 409.60 g/mol. Its IUPAC name is benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID135013650
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Namebenzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)[C@@H]1C(O)CO
InChIInChI=1S/C21H35NO5Si/c1-15-18(27-28(5,6)21(2,3)4)12-22(19(15)17(24)13-23)20(25)26-14-16-10-8-7-9-11-16/h7-11,15,17-19,23-24H,12-14H2,1-6H3/t15-,17?,18-,19-/m0/s1
InChIKeyBGGZMPAJOFSAMC-FYWHIHEHSA-N
XLogP3.39
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185
tert-butyl (2S,4R)-4-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89989930
tert-butyl (2R,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 90920807
(2R,3R,4R)-benzyl 2-(acetoxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 118217987
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
benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 140741846
benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 140741848
tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 140761526

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate (CID 135013650) is benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)[C@@H]1C(O)CO.
What is the InChIKey of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is BGGZMPAJOFSAMC-FYWHIHEHSA-N. The full InChI is InChI=1S/C21H35NO5Si/c1-15-18(27-28(5,6)21(2,3)4)12-22(19(15)17(24)13-23)20(25)26-14-16-10-8-7-9-11-16/h7-11,15,17-19,23-24H,12-14H2,1-6H3/t15-,17?,18-,19-/m0/s1.
What are the key properties of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 409.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135013650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).