[2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate

C28H41FN2O3Si — CID 69176187

IUPAC[2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate
SMILESCC(C)(C)[Si](C)(C)OCCN1CCC(OC(=O)NCc2ccccc2)C(F)C1Cc1ccccc1
InChIInChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)33-19-18-31-17-16-25(26(29)24(31)20-22-12-8-6-9-13-22)34-27(32)30-21-23-14-10-7-11-15-23/h6-15,24-26H,16-21H2,1-5H3,(H,30,32)
InChIKeyHYNFBCAESQAHDC-UHFFFAOYSA-N
MW500.73 g/mol
LogP5.96
Rot. Bonds9

About [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate

[2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate (PubChem CID 69176187) has the molecular formula C28H41FN2O3Si and a molecular weight of 500.73 g/mol. Its IUPAC name is [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate
PubChem CID69176187
Molecular FormulaC28H41FN2O3Si
Molecular Weight500.73 g/mol
Exact Mass500.29
IUPAC Name[2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate
SMILESCC(C)(C)[Si](C)(C)OCCN1CCC(OC(=O)NCc2ccccc2)C(F)C1Cc1ccccc1
InChIInChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)33-19-18-31-17-16-25(26(29)24(31)20-22-12-8-6-9-13-22)34-27(32)30-21-23-14-10-7-11-15-23/h6-15,24-26H,16-21H2,1-5H3,(H,30,32)
InChIKeyHYNFBCAESQAHDC-UHFFFAOYSA-N
XLogP5.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 55.96
H-Bond Donors ≤ 51
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 [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate?
The IUPAC name of [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate (CID 69176187) is [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate.
What is the SMILES notation for [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate?
The canonical SMILES for [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate is CC(C)(C)[Si](C)(C)OCCN1CCC(OC(=O)NCc2ccccc2)C(F)C1Cc1ccccc1.
What is the InChIKey of [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate?
The InChIKey is HYNFBCAESQAHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)33-19-18-31-17-16-25(26(29)24(31)20-22-12-8-6-9-13-22)34-27(32)30-21-23-14-10-7-11-15-23/h6-15,24-26H,16-21H2,1-5H3,(H,30,32).
What are the key properties of [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate?
[2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate has a molecular weight of 500.73 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N-benzylcarbamate is sourced from PubChem (CID 69176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).