[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate

C18H24N2O3 — CID 76639118

IUPAC[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate
SMILESCC(=O)NC1CC2CCC(C1)N2Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H24N2O3/c1-12(21)19-15-9-16-5-6-17(10-15)20(16)11-14-3-7-18(8-4-14)23-13(2)22/h3-4,7-8,15-17H,5-6,9-11H2,1-2H3,(H,19,21)
InChIKeyUZPIAUFPBNFOHZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.24
Rot. Bonds4

About [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate

[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate (PubChem CID 76639118) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate
PubChem CID76639118
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate
SMILESCC(=O)NC1CC2CCC(C1)N2Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H24N2O3/c1-12(21)19-15-9-16-5-6-17(10-15)20(16)11-14-3-7-18(8-4-14)23-13(2)22/h3-4,7-8,15-17H,5-6,9-11H2,1-2H3,(H,19,21)
InChIKeyUZPIAUFPBNFOHZ-UHFFFAOYSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate 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 [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate (CID 76639118) is [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate is CC(=O)NC1CC2CCC(C1)N2Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate?
The InChIKey is UZPIAUFPBNFOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12(21)19-15-9-16-5-6-17(10-15)20(16)11-14-3-7-18(8-4-14)23-13(2)22/h3-4,7-8,15-17H,5-6,9-11H2,1-2H3,(H,19,21).
What are the key properties of [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate?
[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate has a molecular weight of 316.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate is sourced from PubChem (CID 76639118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).