3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C22H36FNO3Si — CID 21192989

IUPAC3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1CC(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)C1
InChIInChI=1S/C22H36FNO3Si/c1-21(2,3)28(6,7)27-15-17-13-24(22(4,5)12-20(25)26)14-19(17)16-9-8-10-18(23)11-16/h8-11,17,19H,12-15H2,1-7H3,(H,25,26)
InChIKeyBONSNLIMSFYYAG-UHFFFAOYSA-N
MW409.62 g/mol
LogP5.12
Rot. Bonds7

About 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 21192989) has the molecular formula C22H36FNO3Si and a molecular weight of 409.62 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID21192989
Molecular FormulaC22H36FNO3Si
Molecular Weight409.62 g/mol
Exact Mass409.24
IUPAC Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1CC(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)C1
InChIInChI=1S/C22H36FNO3Si/c1-21(2,3)28(6,7)27-15-17-13-24(22(4,5)12-20(25)26)14-19(17)16-9-8-10-18(23)11-16/h8-11,17,19H,12-15H2,1-7H3,(H,25,26)
InChIKeyBONSNLIMSFYYAG-UHFFFAOYSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3-methylbutanoic acid?
The IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 21192989) is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)(CC(=O)O)N1CC(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]-3-methylbutanoic acid?
The InChIKey is BONSNLIMSFYYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FNO3Si/c1-21(2,3)28(6,7)27-15-17-13-24(22(4,5)12-20(25)26)14-19(17)16-9-8-10-18(23)11-16/h8-11,17,19H,12-15H2,1-7H3,(H,25,26).
What are the key properties of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 409.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-methylbutanoic acid is sourced from PubChem (CID 21192989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).