[(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate

C10H14F3NO2 — CID 134563287

IUPAC[(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C10H14F3NO2/c1-9(16-8(15)10(11,12)13)4-6-2-3-7(5-9)14-6/h6-7,14H,2-5H2,1H3/t6-,7+,9?
InChIKeyCJBSKZVDKVBGGY-AVSFMBPQSA-N
MW237.22 g/mol
LogP1.76
Rot. Bonds1

About [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate

[(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 134563287) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate
PubChem CID134563287
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name[(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C10H14F3NO2/c1-9(16-8(15)10(11,12)13)4-6-2-3-7(5-9)14-6/h6-7,14H,2-5H2,1H3/t6-,7+,9?
InChIKeyCJBSKZVDKVBGGY-AVSFMBPQSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate (CID 134563287) is [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is CJBSKZVDKVBGGY-AVSFMBPQSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-9(16-8(15)10(11,12)13)4-6-2-3-7(5-9)14-6/h6-7,14H,2-5H2,1H3/t6-,7+,9?.
What are the key properties of [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate?
[(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 237.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134563287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).