(3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one

C20H32FNO2Si — CID 147809840

IUPAC(3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
SMILESCc1ccc([C@@H]2CN(CCO[Si](C)(C)C(C)(C)C)C(=O)[C@H]2C)c(F)c1
InChIInChI=1S/C20H32FNO2Si/c1-14-8-9-16(18(21)12-14)17-13-22(19(23)15(17)2)10-11-24-25(6,7)20(3,4)5/h8-9,12,15,17H,10-11,13H2,1-7H3/t15-,17+/m0/s1
InChIKeyHNDSDHQHTLEYPC-DOTOQJQBSA-N
MW365.57 g/mol
LogP4.72
Rot. Bonds5

About (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one

(3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one (PubChem CID 147809840) has the molecular formula C20H32FNO2Si and a molecular weight of 365.57 g/mol. Its IUPAC name is (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
PubChem CID147809840
Molecular FormulaC20H32FNO2Si
Molecular Weight365.57 g/mol
Exact Mass365.22
IUPAC Name(3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
SMILESCc1ccc([C@@H]2CN(CCO[Si](C)(C)C(C)(C)C)C(=O)[C@H]2C)c(F)c1
InChIInChI=1S/C20H32FNO2Si/c1-14-8-9-16(18(21)12-14)17-13-22(19(23)15(17)2)10-11-24-25(6,7)20(3,4)5/h8-9,12,15,17H,10-11,13H2,1-7H3/t15-,17+/m0/s1
InChIKeyHNDSDHQHTLEYPC-DOTOQJQBSA-N
XLogP4.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one (CID 147809840) is (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one is Cc1ccc([C@@H]2CN(CCO[Si](C)(C)C(C)(C)C)C(=O)[C@H]2C)c(F)c1.
What is the InChIKey of (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is HNDSDHQHTLEYPC-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H32FNO2Si/c1-14-8-9-16(18(21)12-14)17-13-22(19(23)15(17)2)10-11-24-25(6,7)20(3,4)5/h8-9,12,15,17H,10-11,13H2,1-7H3/t15-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
(3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 365.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 147809840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).