[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate

C28H39NO5Si — CID 134850813

IUPAC[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate
SMILESCOc1ccc(CC[C@@H]2[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H39NO5Si/c1-20(30)33-25-24(18-15-21-13-16-23(32-5)17-14-21)29(19-22-11-9-8-10-12-22)27(31)26(25)34-35(6,7)28(2,3)4/h8-14,16-17,24-26H,15,18-19H2,1-7H3/t24-,25+,26-/m1/s1
InChIKeyLEODCXSEJMMLBD-UODIDJSMSA-N
MW497.71 g/mol
LogP5.36
Rot. Bonds9

About [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate

[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate (PubChem CID 134850813) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate
PubChem CID134850813
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate
SMILESCOc1ccc(CC[C@@H]2[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H39NO5Si/c1-20(30)33-25-24(18-15-21-13-16-23(32-5)17-14-21)29(19-22-11-9-8-10-12-22)27(31)26(25)34-35(6,7)28(2,3)4/h8-14,16-17,24-26H,15,18-19H2,1-7H3/t24-,25+,26-/m1/s1
InChIKeyLEODCXSEJMMLBD-UODIDJSMSA-N
XLogP5.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
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 [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate (CID 134850813) is [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate is COc1ccc(CC[C@@H]2[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is LEODCXSEJMMLBD-UODIDJSMSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-20(30)33-25-24(18-15-21-13-16-23(32-5)17-14-21)29(19-22-11-9-8-10-12-22)27(31)26(25)34-35(6,7)28(2,3)4/h8-14,16-17,24-26H,15,18-19H2,1-7H3/t24-,25+,26-/m1/s1.
What are the key properties of [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate?
[(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 497.71 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 134850813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).