methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate

C31H45NO4Si — CID 12970097

IUPACmethyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C31H45NO4Si/c1-31(2,3)37(5,6)36-28(23-25-11-8-7-9-12-25)20-18-27-19-21-29(33)32(27)22-10-13-24-14-16-26(17-15-24)30(34)35-4/h7-9,11-12,14-17,27-28H,10,13,18-23H2,1-6H3
InChIKeyPDYYOTSXOJGFNM-UHFFFAOYSA-N
MW523.79 g/mol
LogP6.81
Rot. Bonds12

About methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate

methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (PubChem CID 12970097) has the molecular formula C31H45NO4Si and a molecular weight of 523.79 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
PubChem CID12970097
Molecular FormulaC31H45NO4Si
Molecular Weight523.79 g/mol
Exact Mass523.31
IUPAC Namemethyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C31H45NO4Si/c1-31(2,3)37(5,6)36-28(23-25-11-8-7-9-12-25)20-18-27-19-21-29(33)32(27)22-10-13-24-14-16-26(17-15-24)30(34)35-4/h7-9,11-12,14-17,27-28H,10,13,18-23H2,1-6H3
InChIKeyPDYYOTSXOJGFNM-UHFFFAOYSA-N
XLogP6.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.79
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (CID 12970097) is methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is COC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The InChIKey is PDYYOTSXOJGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4Si/c1-31(2,3)37(5,6)36-28(23-25-11-8-7-9-12-25)20-18-27-19-21-29(33)32(27)22-10-13-24-14-16-26(17-15-24)30(34)35-4/h7-9,11-12,14-17,27-28H,10,13,18-23H2,1-6H3.
What are the key properties of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate has a molecular weight of 523.79 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is sourced from PubChem (CID 12970097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).