3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C20H25NO3 — CID 91403199

IUPAC3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)C(c3cc(ON)ccc3C3CC3)C1=O)C2(C)C
InChIInChI=1S/C20H25NO3/c1-19(2)15-8-9-20(19,3)18(23)16(17(15)22)14-10-12(24-21)6-7-13(14)11-4-5-11/h6-7,10-11,15-16H,4-5,8-9,21H2,1-3H3
InChIKeyLSTWTGBQRSAXEI-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.49
Rot. Bonds3

About 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 91403199) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID91403199
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)C(c3cc(ON)ccc3C3CC3)C1=O)C2(C)C
InChIInChI=1S/C20H25NO3/c1-19(2)15-8-9-20(19,3)18(23)16(17(15)22)14-10-12(24-21)6-7-13(14)11-4-5-11/h6-7,10-11,15-16H,4-5,8-9,21H2,1-3H3
InChIKeyLSTWTGBQRSAXEI-UHFFFAOYSA-N
XLogP3.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 91403199) is 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)C(c3cc(ON)ccc3C3CC3)C1=O)C2(C)C.
What is the InChIKey of 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is LSTWTGBQRSAXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-19(2)15-8-9-20(19,3)18(23)16(17(15)22)14-10-12(24-21)6-7-13(14)11-4-5-11/h6-7,10-11,15-16H,4-5,8-9,21H2,1-3H3.
What are the key properties of 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 327.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91403199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).