(1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide

C15H19NO3 — CID 10706534

IUPAC(1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C15H19NO3/c17-13-9-6-7-11(14(13)18)12(8-9)15(19)16-10-4-2-1-3-5-10/h1-5,9,11-14,17-18H,6-8H2,(H,16,19)/t9-,11+,12+,13+,14-/m1/s1
InChIKeyIZYAFVFPOOCHPT-KYLSFTOHSA-N
MW261.32 g/mol
LogP1.39
Rot. Bonds2

About (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide

(1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide (PubChem CID 10706534) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide
PubChem CID10706534
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C15H19NO3/c17-13-9-6-7-11(14(13)18)12(8-9)15(19)16-10-4-2-1-3-5-10/h1-5,9,11-14,17-18H,6-8H2,(H,16,19)/t9-,11+,12+,13+,14-/m1/s1
InChIKeyIZYAFVFPOOCHPT-KYLSFTOHSA-N
XLogP1.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide (CID 10706534) is (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide is O=C(Nc1ccccc1)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is IZYAFVFPOOCHPT-KYLSFTOHSA-N. The full InChI is InChI=1S/C15H19NO3/c17-13-9-6-7-11(14(13)18)12(8-9)15(19)16-10-4-2-1-3-5-10/h1-5,9,11-14,17-18H,6-8H2,(H,16,19)/t9-,11+,12+,13+,14-/m1/s1.
What are the key properties of (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide?
(1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 261.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6R)-5,6-dihydroxy-N-phenylbicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 10706534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).