ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate

C28H39NO4Si — CID 11027263

IUPACethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](c2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO4Si/c1-7-32-25(30)18-23-24(20-33-34(5,6)28(2,3)4)29(19-21-14-10-8-11-15-21)27(31)26(23)22-16-12-9-13-17-22/h8-17,23-24,26H,7,18-20H2,1-6H3/t23-,24+,26+/m0/s1
InChIKeyJHCHRYYEBWALER-BFLUCZKCSA-N
MW481.71 g/mol
LogP5.77
Rot. Bonds9

About ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate

ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate (PubChem CID 11027263) has the molecular formula C28H39NO4Si and a molecular weight of 481.71 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
PubChem CID11027263
Molecular FormulaC28H39NO4Si
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Nameethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](c2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO4Si/c1-7-32-25(30)18-23-24(20-33-34(5,6)28(2,3)4)29(19-21-14-10-8-11-15-21)27(31)26(23)22-16-12-9-13-17-22/h8-17,23-24,26H,7,18-20H2,1-6H3/t23-,24+,26+/m0/s1
InChIKeyJHCHRYYEBWALER-BFLUCZKCSA-N
XLogP5.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 69952007
1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-[[1-fluorobutyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 69952914
1-fluorobutyl (2R,4R,5R)-5-(3-acetamido-2-ethylbutyl)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 69953666
ethyl 2-[(2S,3S,4S)-4-acetyl-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]acetate
CID 14753722
ethyl 2-[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 15408492
ethyl 2-[(2R,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 15408493
Ethyl 1-benzyl-5-oxo-2-phenyl-2-pyrrolidinecarboxylate
CID 85779158
ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate
CID 134847689
(4R)-3-[(3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylheptanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134903062
methyl (3R,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate
CID 134905559
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate
CID 134905560
ethyl 2-[(2R,3S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 134920503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate (CID 11027263) is ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1[C@@H](c2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The InChIKey is JHCHRYYEBWALER-BFLUCZKCSA-N. The full InChI is InChI=1S/C28H39NO4Si/c1-7-32-25(30)18-23-24(20-33-34(5,6)28(2,3)4)29(19-21-14-10-8-11-15-21)27(31)26(23)22-16-12-9-13-17-22/h8-17,23-24,26H,7,18-20H2,1-6H3/t23-,24+,26+/m0/s1.
What are the key properties of ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate has a molecular weight of 481.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 11027263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).