4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid

C15H19NO2 — CID 116533884

IUPAC4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid
SMILESCC(C)(C)c1nc2c(cc1C(=O)O)C1CCC2C1
InChIInChI=1S/C15H19NO2/c1-15(2,3)13-11(14(17)18)7-10-8-4-5-9(6-8)12(10)16-13/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyQKTAPLQTBFUBEO-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.44
Rot. Bonds1

About 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid

4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid (PubChem CID 116533884) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid
PubChem CID116533884
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid
SMILESCC(C)(C)c1nc2c(cc1C(=O)O)C1CCC2C1
InChIInChI=1S/C15H19NO2/c1-15(2,3)13-11(14(17)18)7-10-8-4-5-9(6-8)12(10)16-13/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyQKTAPLQTBFUBEO-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid (CID 116533884) is 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid is CC(C)(C)c1nc2c(cc1C(=O)O)C1CCC2C1.
What is the InChIKey of 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid?
The InChIKey is QKTAPLQTBFUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,3)13-11(14(17)18)7-10-8-4-5-9(6-8)12(10)16-13/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid?
4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carboxylic acid is sourced from PubChem (CID 116533884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).