benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate

C27H38FNO3Si — CID 149036935

IUPACbenzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(CC2CCN(C(=O)OCc3ccccc3)CC2)c1F
InChIInChI=1S/C27H38FNO3Si/c1-27(2,3)33(4,5)32-20-24-13-9-12-23(25(24)28)18-21-14-16-29(17-15-21)26(30)31-19-22-10-7-6-8-11-22/h6-13,21H,14-20H2,1-5H3
InChIKeyQGUQHKRHHWBIDH-UHFFFAOYSA-N
MW471.69 g/mol
LogP6.94
Rot. Bonds7

About benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate

benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate (PubChem CID 149036935) has the molecular formula C27H38FNO3Si and a molecular weight of 471.69 g/mol. Its IUPAC name is benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate
PubChem CID149036935
Molecular FormulaC27H38FNO3Si
Molecular Weight471.69 g/mol
Exact Mass471.26
IUPAC Namebenzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(CC2CCN(C(=O)OCc3ccccc3)CC2)c1F
InChIInChI=1S/C27H38FNO3Si/c1-27(2,3)33(4,5)32-20-24-13-9-12-23(25(24)28)18-21-14-16-29(17-15-21)26(30)31-19-22-10-7-6-8-11-22/h6-13,21H,14-20H2,1-5H3
InChIKeyQGUQHKRHHWBIDH-UHFFFAOYSA-N
XLogP6.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 56.94
H-Bond Donors ≤ 50
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 benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate (CID 149036935) is benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate is CC(C)(C)[Si](C)(C)OCc1cccc(CC2CCN(C(=O)OCc3ccccc3)CC2)c1F.
What is the InChIKey of benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate?
The InChIKey is QGUQHKRHHWBIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FNO3Si/c1-27(2,3)33(4,5)32-20-24-13-9-12-23(25(24)28)18-21-14-16-29(17-15-21)26(30)31-19-22-10-7-6-8-11-22/h6-13,21H,14-20H2,1-5H3.
What are the key properties of benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate?
benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate has a molecular weight of 471.69 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 149036935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).