InChI=1/C18H25NO3.ClH/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2;/h3-7,14-16,20H,8-12H2,1-2H3;1H/t14?,15?,16?,18-;/m1./s1

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Search term: VAJSWYGXJIEKGX-QPOHYMPGBO
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Inherent Properties, Identifiers and References

ChemSpider ID:	58247
Empirical Formula:	C₁₈H₂₆ClNO₃
Molecular Weight:	339.8569
Nominal Mass:	339 Da
Average Mass:	339.8569 Da
Monoisotopic Mass:	339.160121 Da

Systematic Name:

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

SMILES:

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

InChI:

InChI=1/C18H25NO3.ClH/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2;/h3-7,14-16,20H,8-12H2,1-2H3;1H/t14?,15?,16?,18-;/m1./s1 Copy

InChIKey:

VAJSWYGXJIEKGX-QPOHYMPGBO

Std. InChI:

InChI=1S/C18H25NO3.ClH/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2;/h3-7,14-16,20H,8-12H2,1-2H3;1H/t14?,15?,16?,18-;/m1./s1 Copy

Std. InChIKey:

VAJSWYGXJIEKGX-QPOHYMPGSA-N

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	1.88	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.2	ACD/LogD (pH 7.4):	-0.6
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:	220 °C	Enthalpy of Vaporization:	73.48 kJ/mol
Boiling Point:	440.1 °C at 760 mmHg	Vapour Pressure:	1.6E-08 mmHg at 25°C

RSC Databases

Royal Society of Chemistry