3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one

C23H36FNO3Si — CID 21192979

IUPAC3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1N1CC(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)C1
InChIInChI=1S/C23H36FNO3Si/c1-22(2,3)29(6,7)28-14-17-12-25(20-21(26)27-15-23(20,4)5)13-19(17)16-9-8-10-18(24)11-16/h8-11,17,19-20H,12-15H2,1-7H3
InChIKeyAJGCRONWTZKFPO-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.81
Rot. Bonds5

About 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one

3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one (PubChem CID 21192979) has the molecular formula C23H36FNO3Si and a molecular weight of 421.63 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one
PubChem CID21192979
Molecular FormulaC23H36FNO3Si
Molecular Weight421.63 g/mol
Exact Mass421.24
IUPAC Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1N1CC(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)C1
InChIInChI=1S/C23H36FNO3Si/c1-22(2,3)29(6,7)28-14-17-12-25(20-21(26)27-15-23(20,4)5)13-19(17)16-9-8-10-18(24)11-16/h8-11,17,19-20H,12-15H2,1-7H3
InChIKeyAJGCRONWTZKFPO-UHFFFAOYSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.81
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 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one (CID 21192979) is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one is CC1(C)COC(=O)C1N1CC(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)C1.
What is the InChIKey of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one?
The InChIKey is AJGCRONWTZKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO3Si/c1-22(2,3)29(6,7)28-14-17-12-25(20-21(26)27-15-23(20,4)5)13-19(17)16-9-8-10-18(24)11-16/h8-11,17,19-20H,12-15H2,1-7H3.
What are the key properties of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one?
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one has a molecular weight of 421.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 21192979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).