(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride

C16H20ClNO3 — CID 3049455

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride
SMILESCN1C2CCC1CC(OC(=O)C(=O)c1ccccc1)C2.Cl
InChIInChI=1S/C16H19NO3.ClH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-14H,7-10H2,1H3;1H
InChIKeyVCCPIBDMXOKTCP-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.46
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride (PubChem CID 3049455) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride
PubChem CID3049455
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride
SMILESCN1C2CCC1CC(OC(=O)C(=O)c1ccccc1)C2.Cl
InChIInChI=1S/C16H19NO3.ClH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-14H,7-10H2,1H3;1H
InChIKeyVCCPIBDMXOKTCP-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride 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 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride (CID 3049455) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride is CN1C2CCC1CC(OC(=O)C(=O)c1ccccc1)C2.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride?
The InChIKey is VCCPIBDMXOKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.ClH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-14H,7-10H2,1H3;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride has a molecular weight of 309.79 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate;hydrochloride is sourced from PubChem (CID 3049455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).