3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C16H19NO4 — CID 2340

IUPAC3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
InChIKeyGVGYEFKIHJTNQZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.78
Rot. Bonds3

About 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 2340) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID2340
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
InChIKeyGVGYEFKIHJTNQZ-UHFFFAOYSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 2340) is 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2.
What is the InChIKey of 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is GVGYEFKIHJTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19).
What are the key properties of 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 2340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).