[(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium

C9H16NO+ — CID 58339546

IUPAC[(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC(=O)C1C([NH3+])[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H15NO/c1-5(11)8-6-2-3-7(4-6)9(8)10/h6-9H,2-4,10H2,1H3/p+1/t6-,7+,8?,9?/m1/s1
InChIKeyAWJRGXKQDURKDE-DKATWDMPSA-O
MW154.23 g/mol
LogP0.23
Rot. Bonds1

About [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium

[(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium (PubChem CID 58339546) has the molecular formula C9H16NO+ and a molecular weight of 154.23 g/mol. Its IUPAC name is [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium.

Molecular Properties

Compound Name[(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium
PubChem CID58339546
Molecular FormulaC9H16NO+
Molecular Weight154.23 g/mol
Exact Mass154.12
IUPAC Name[(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC(=O)C1C([NH3+])[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H15NO/c1-5(11)8-6-2-3-7(4-6)9(8)10/h6-9H,2-4,10H2,1H3/p+1/t6-,7+,8?,9?/m1/s1
InChIKeyAWJRGXKQDURKDE-DKATWDMPSA-O
XLogP0.23
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium?
The IUPAC name of [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium (CID 58339546) is [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium.
What is the SMILES notation for [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium?
The canonical SMILES for [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium is CC(=O)C1C([NH3+])[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium?
The InChIKey is AWJRGXKQDURKDE-DKATWDMPSA-O. The full InChI is InChI=1S/C9H15NO/c1-5(11)8-6-2-3-7(4-6)9(8)10/h6-9H,2-4,10H2,1H3/p+1/t6-,7+,8?,9?/m1/s1.
What are the key properties of [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium?
[(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium has a molecular weight of 154.23 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-3-acetyl-2-bicyclo[2.2.1]heptanyl]azanium is sourced from PubChem (CID 58339546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).