methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

C15H18F2NO2+ — CID 59919506

IUPACmethyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(F)c1)[NH2+]2
InChIInChI=1S/C15H17F2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/p+1/t9-,10-,13?,14?/m1/s1
InChIKeyKULAZXNGMPXIEL-UZXYAUHMSA-O
MW282.31 g/mol
LogP1.34
Rot. Bonds2

About methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919506) has the molecular formula C15H18F2NO2+ and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919506
Molecular FormulaC15H18F2NO2+
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Namemethyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(F)c1)[NH2+]2
InChIInChI=1S/C15H17F2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/p+1/t9-,10-,13?,14?/m1/s1
InChIKeyKULAZXNGMPXIEL-UZXYAUHMSA-O
XLogP1.34
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

Win 35428
CID 105056
Ioflupane
CID 10048368
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CID 3086674
Iometopane
CID 108220
4-Fluoromethylphenidate
CID 52944002
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-((2E)-3-iodo-2-propen-1-yl)-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 6440180
Troparil
CID 170832
3-p-Tolyl-8-aza-bicyclo[3.2.1]octane
CID 10106631
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 22896847
Lbt-999
CID 57391708
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 9881979
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate (CID 59919506) is methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(F)c1)[NH2+]2.
What is the InChIKey of methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KULAZXNGMPXIEL-UZXYAUHMSA-O. The full InChI is InChI=1S/C15H17F2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/p+1/t9-,10-,13?,14?/m1/s1.
What are the key properties of methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).