2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid

C15H19NO4 — CID 54300749

IUPAC2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C15H19NO4/c1-7(2)12(15(19)20)16-13(17)10-8-3-4-9(6-5-8)11(10)14(16)18/h3-4,7-9,12,17-18H,5-6H2,1-2H3,(H,19,20)
InChIKeySDZLUONAIQXBGO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.71
Rot. Bonds3

About 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid

2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid (PubChem CID 54300749) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid
PubChem CID54300749
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C15H19NO4/c1-7(2)12(15(19)20)16-13(17)10-8-3-4-9(6-5-8)11(10)14(16)18/h3-4,7-9,12,17-18H,5-6H2,1-2H3,(H,19,20)
InChIKeySDZLUONAIQXBGO-UHFFFAOYSA-N
XLogP2.71
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid (CID 54300749) is 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(O)c2c(c1O)C1C=CC2CC1.
What is the InChIKey of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid?
The InChIKey is SDZLUONAIQXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-7(2)12(15(19)20)16-13(17)10-8-3-4-9(6-5-8)11(10)14(16)18/h3-4,7-9,12,17-18H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid?
2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 54300749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).