3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C17H21NO4 — CID 70654713

IUPAC3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)c1cccc(OC2CC3CCC(C2)N3C(=O)O)c1C
InChIInChI=1S/C17H21NO4/c1-10-15(11(2)19)4-3-5-16(10)22-14-8-12-6-7-13(9-14)18(12)17(20)21/h3-5,12-14H,6-9H2,1-2H3,(H,20,21)
InChIKeyIGSVUROSXQICOY-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.25
Rot. Bonds3

About 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 70654713) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID70654713
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)c1cccc(OC2CC3CCC(C2)N3C(=O)O)c1C
InChIInChI=1S/C17H21NO4/c1-10-15(11(2)19)4-3-5-16(10)22-14-8-12-6-7-13(9-14)18(12)17(20)21/h3-5,12-14H,6-9H2,1-2H3,(H,20,21)
InChIKeyIGSVUROSXQICOY-UHFFFAOYSA-N
XLogP3.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 70654713) is 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(=O)c1cccc(OC2CC3CCC(C2)N3C(=O)O)c1C.
What is the InChIKey of 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is IGSVUROSXQICOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-15(11(2)19)4-3-5-16(10)22-14-8-12-6-7-13(9-14)18(12)17(20)21/h3-5,12-14H,6-9H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-2-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 70654713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).