methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate

C17H21F2NO2 — CID 91800925

IUPACmethyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
SMILESCOC(=O)CC1CC2CC(F)(F)C(C1)N2Cc1ccccc1
InChIInChI=1S/C17H21F2NO2/c1-22-16(21)9-13-7-14-10-17(18,19)15(8-13)20(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKeyXXNYMPPUQFEXAY-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate

methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate (PubChem CID 91800925) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
PubChem CID91800925
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Namemethyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
SMILESCOC(=O)CC1CC2CC(F)(F)C(C1)N2Cc1ccccc1
InChIInChI=1S/C17H21F2NO2/c1-22-16(21)9-13-7-14-10-17(18,19)15(8-13)20(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKeyXXNYMPPUQFEXAY-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate?
The IUPAC name of methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate (CID 91800925) is methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate.
What is the SMILES notation for methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate?
The canonical SMILES for methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate is COC(=O)CC1CC2CC(F)(F)C(C1)N2Cc1ccccc1.
What is the InChIKey of methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate?
The InChIKey is XXNYMPPUQFEXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-22-16(21)9-13-7-14-10-17(18,19)15(8-13)20(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3.
What are the key properties of methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate?
methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate has a molecular weight of 309.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate is sourced from PubChem (CID 91800925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).