InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/i1-1

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Inherent Properties, Identifiers and References

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ChemSpider ID:	397131
Empirical Formula:	C₁₆¹¹CH₂₁NO₄
Molecular Weight:	302.3537
Nominal Mass:	302 Da
Average Mass:	302.3537 Da
Monoisotopic Mass:	302.158491 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES:

InChI:

InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/i1-1

InChIKey:

ZPUCINDJVBIVPJ-BJUDXGSMEX

Details...

Associated Data Sources and Commercial Suppliers

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
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Toxicology/Environmental Databases	Virtual Library

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...)

Predicted Properties

LogP:	XLogP: 2.30	# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:	1.567	Molar Refractivity:	81.1 cm³
Molar Volume:	248 cm³	Polarizability:	32.15 10^-24cm³
Surface Tension:	48.4 dyne/cm	Density:	1.22 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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