methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H21F2NO2 — CID 57395127

IUPACmethyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF
InChIInChI=1S/C17H21F2NO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyFPNSLRWYOLCRFD-JJXSEGSLSA-N
MW309.36 g/mol
LogP2.90
Rot. Bonds4

About methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57395127) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57395127
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Namemethyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF
InChIInChI=1S/C17H21F2NO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyFPNSLRWYOLCRFD-JJXSEGSLSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 57395127) is methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF.
What is the InChIKey of methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FPNSLRWYOLCRFD-JJXSEGSLSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57395127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).