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

C21H35NO5Si — CID 135013795

IUPACbenzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@@H]([C@@H](O)CO)N(C(=O)OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
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-WNHJNPCNSA-N
MW409.60 g/mol
LogP3.39
Rot. Bonds6

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

benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 135013795) 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-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID135013795
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Namebenzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@@H]([C@@H](O)CO)N(C(=O)OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
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-WNHJNPCNSA-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 (2S,3R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxyazetidine-1-carboxylate
CID 132603778
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
CID 15671515
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate
CID 53375564
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate (CID 135013795) is benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate is C[C@@H]1[C@@H]([C@@H](O)CO)N(C(=O)OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is BGGZMPAJOFSAMC-WNHJNPCNSA-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-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135013795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).