InChI=1/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13?,14?,15?,16-;/m1./s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	58242
Empirical Formula:	C₁₇H₂₄BrNO₃
Molecular Weight:	370.2814
Nominal Mass:	369 Da
Average Mass:	370.2814 Da
Monoisotopic Mass:	369.093949 Da

Systematic Name:

8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide (1:1)

SMILES:

Br.O=C(OC2CC1N(C)C(CC1)C2)[C@@H](c3ccccc3)CO Copy

InChI:

InChI=1/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13?,14?,15?,16-;/m1./s1 Copy

InChIKey:

VZDNSFSBCMCXSK-ZQXFGJFABQ

Std. InChI:

InChI=1S/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13?,14?,15?,16-;/m1./s1 Copy

Std. InChIKey:

VZDNSFSBCMCXSK-ZQXFGJFASA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	1.53	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.55	ACD/LogD (pH 7.4):	-0.94
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	38.77 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	213.7 °C	Enthalpy of Vaporization:	72.22 kJ/mol
Boiling Point:	429.8 °C at 760 mmHg	Vapour Pressure:	3.76E-08 mmHg at 25°C

Royal Society of Chemistry