8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

C15H19NO4 — CID 118499541

IUPAC8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESCN1CCC2(C)CC1C(O)(O)c1ccc(C(=O)O)cc12
InChIInChI=1S/C15H19NO4/c1-14-5-6-16(2)12(8-14)15(19,20)10-4-3-9(13(17)18)7-11(10)14/h3-4,7,12,19-20H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyWTSLOJUPFHPHRZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.89
Rot. Bonds1

About 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 118499541) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
PubChem CID118499541
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESCN1CCC2(C)CC1C(O)(O)c1ccc(C(=O)O)cc12
InChIInChI=1S/C15H19NO4/c1-14-5-6-16(2)12(8-14)15(19,20)10-4-3-9(13(17)18)7-11(10)14/h3-4,7,12,19-20H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyWTSLOJUPFHPHRZ-UHFFFAOYSA-N
XLogP0.89
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (CID 118499541) is 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is CN1CCC2(C)CC1C(O)(O)c1ccc(C(=O)O)cc12.
What is the InChIKey of 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is WTSLOJUPFHPHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-14-5-6-16(2)12(8-14)15(19,20)10-4-3-9(13(17)18)7-11(10)14/h3-4,7,12,19-20H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dihydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 118499541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).