[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate

C17H22F2NO2+ — CID 11894457

IUPAC[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
SMILESO=C(OC[C@H]1CCC[NH+]2CCCC[C@H]12)c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2NO2/c18-14-7-6-12(10-15(14)19)17(21)22-11-13-4-3-9-20-8-2-1-5-16(13)20/h6-7,10,13,16H,1-5,8-9,11H2/p+1/t13-,16-/m1/s1
InChIKeyCANUBXZJGLXAEB-CZUORRHYSA-O
MW310.36 g/mol
LogP1.97
Rot. Bonds3

About [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate

[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate (PubChem CID 11894457) has the molecular formula C17H22F2NO2+ and a molecular weight of 310.36 g/mol. Its IUPAC name is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
PubChem CID11894457
Molecular FormulaC17H22F2NO2+
Molecular Weight310.36 g/mol
Exact Mass310.16
IUPAC Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
SMILESO=C(OC[C@H]1CCC[NH+]2CCCC[C@H]12)c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2NO2/c18-14-7-6-12(10-15(14)19)17(21)22-11-13-4-3-9-20-8-2-1-5-16(13)20/h6-7,10,13,16H,1-5,8-9,11H2/p+1/t13-,16-/m1/s1
InChIKeyCANUBXZJGLXAEB-CZUORRHYSA-O
XLogP1.97
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate?
The IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate (CID 11894457) is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate.
What is the SMILES notation for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate?
The canonical SMILES for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate is O=C(OC[C@H]1CCC[NH+]2CCCC[C@H]12)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate?
The InChIKey is CANUBXZJGLXAEB-CZUORRHYSA-O. The full InChI is InChI=1S/C17H21F2NO2/c18-14-7-6-12(10-15(14)19)17(21)22-11-13-4-3-9-20-8-2-1-5-16(13)20/h6-7,10,13,16H,1-5,8-9,11H2/p+1/t13-,16-/m1/s1.
What are the key properties of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate?
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate has a molecular weight of 310.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate is sourced from PubChem (CID 11894457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).