[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

C21H21NO3 — CID 939077

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/t19-/m0/s1
InChIKeyDAIWBMZPSVQRCH-IBGZPJMESA-N
MW335.40 g/mol
LogP3.56
Rot. Bonds2

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate (PubChem CID 939077) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
PubChem CID939077
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/t19-/m0/s1
InChIKeyDAIWBMZPSVQRCH-IBGZPJMESA-N
XLogP3.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.56
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] 9H-xanthene-9-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate (CID 939077) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate is O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The InChIKey is DAIWBMZPSVQRCH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/t19-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.56, 2 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] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 939077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).