[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate

C21H21F2NO3 — CID 58579951

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
SMILESO=C(OC(c1cccc(F)c1)c1ccccc1F)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO3/c22-16-5-3-4-15(12-16)20(17-6-1-2-7-18(17)23)27-21(25)26-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19-20H,8-11,13H2/t19-,20?/m0/s1
InChIKeyJCRYWOXCSFXCTD-XJDOXCRVSA-N
MW373.40 g/mol
LogP4.30
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate (PubChem CID 58579951) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
PubChem CID58579951
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
SMILESO=C(OC(c1cccc(F)c1)c1ccccc1F)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO3/c22-16-5-3-4-15(12-16)20(17-6-1-2-7-18(17)23)27-21(25)26-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19-20H,8-11,13H2/t19-,20?/m0/s1
InChIKeyJCRYWOXCSFXCTD-XJDOXCRVSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate (CID 58579951) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate is O=C(OC(c1cccc(F)c1)c1ccccc1F)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
The InChIKey is JCRYWOXCSFXCTD-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H21F2NO3/c22-16-5-3-4-15(12-16)20(17-6-1-2-7-18(17)23)27-21(25)26-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19-20H,8-11,13H2/t19-,20?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate has a molecular weight of 373.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate is sourced from PubChem (CID 58579951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).