1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

C15H19NO — CID 164585322

IUPAC1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(C)cc1
InChIInChI=1S/C15H19NO/c1-10-3-5-12(6-4-10)15-8-14-7-13(15)9-16(14)11(2)17/h3-6,13-15H,7-9H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyDZYAKWUJMJSVPW-KKUMJFAQSA-N
MW229.32 g/mol
LogP2.72
Rot. Bonds1

About 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 164585322) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID164585322
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(C)cc1
InChIInChI=1S/C15H19NO/c1-10-3-5-12(6-4-10)15-8-14-7-13(15)9-16(14)11(2)17/h3-6,13-15H,7-9H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyDZYAKWUJMJSVPW-KKUMJFAQSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (CID 164585322) is 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(C)cc1.
What is the InChIKey of 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is DZYAKWUJMJSVPW-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-3-5-12(6-4-10)15-8-14-7-13(15)9-16(14)11(2)17/h3-6,13-15H,7-9H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 229.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 164585322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).