(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C16H19NO4 — CID 90704167

IUPAC(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)(C(=O)O)C2
InChIInChI=1S/C16H19NO4/c1-17-12-7-8-13(17)10-16(9-12,15(19)20)21-14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,19,20)/t12-,13+,16?
InChIKeyHJUUWLMWXYSDNS-OCZCAGDBSA-N
MW289.33 g/mol
LogP1.92
Rot. Bonds3

About (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90704167) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90704167
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)(C(=O)O)C2
InChIInChI=1S/C16H19NO4/c1-17-12-7-8-13(17)10-16(9-12,15(19)20)21-14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,19,20)/t12-,13+,16?
InChIKeyHJUUWLMWXYSDNS-OCZCAGDBSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90704167) is (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)(C(=O)O)C2.
What is the InChIKey of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is HJUUWLMWXYSDNS-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-12-7-8-13(17)10-16(9-12,15(19)20)21-14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,19,20)/t12-,13+,16?.
What are the key properties of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90704167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).