ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate

C23H39NO4Si — CID 10025209

IUPACethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](CO)CN(Cc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-7-27-22(26)13-20-19(16-25)15-24(14-18-11-9-8-10-12-18)21(20)17-28-29(5,6)23(2,3)4/h8-12,19-21,25H,7,13-17H2,1-6H3/t19-,20-,21+/m1/s1
InChIKeyIKKGTLJYUIYGJA-NJYVYQBISA-N
MW421.65 g/mol
LogP4.07
Rot. Bonds9

About ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate

ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate (PubChem CID 10025209) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate
PubChem CID10025209
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Nameethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](CO)CN(Cc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-7-27-22(26)13-20-19(16-25)15-24(14-18-11-9-8-10-12-18)21(20)17-28-29(5,6)23(2,3)4/h8-12,19-21,25H,7,13-17H2,1-6H3/t19-,20-,21+/m1/s1
InChIKeyIKKGTLJYUIYGJA-NJYVYQBISA-N
XLogP4.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate (CID 10025209) is ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1[C@@H](CO)CN(Cc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate?
The InChIKey is IKKGTLJYUIYGJA-NJYVYQBISA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-7-27-22(26)13-20-19(16-25)15-24(14-18-11-9-8-10-12-18)21(20)17-28-29(5,6)23(2,3)4/h8-12,19-21,25H,7,13-17H2,1-6H3/t19-,20-,21+/m1/s1.
What are the key properties of ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate?
ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate has a molecular weight of 421.65 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 10025209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).