InChI=1/C17H21NO4.ClH/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;1H/t12-,13-,14+,15-;/m1./s1

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Search term: PIQVDUKEQYOJNR-RWXTUVLLBM
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Inherent Properties, Identifiers and References

ChemSpider ID:	5661
Empirical Formula:	C₁₇H₂₂ClNO₄
Molecular Weight:	339.8139
Nominal Mass:	339 Da
Average Mass:	339.8139 Da
Monoisotopic Mass:	339.123736 Da

Systematic Name:

methyl (1R,2R,3S,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride (1:1)

SMILES:

Cl.O=C(O[C@H]1C[C@@H]2N(C)[C@@H]([C@H]1C(=O)OC)CC2)c3ccccc3 Copy

InChI:

InChI=1/C17H21NO4.ClH/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;1H/t12-,13-,14+,15-;/m1./s1 Copy

InChIKey:

PIQVDUKEQYOJNR-RWXTUVLLBM

Std. InChI:

InChI=1S/C17H21NO4.ClH/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;1H/t12-,13-,14+,15-;/m1./s1 Copy

Std. InChIKey:

PIQVDUKEQYOJNR-RWXTUVLLSA-N

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	3.08	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.13	ACD/LogD (pH 7.4):	1.51
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	3.5
ACD/KOC (pH 5.5):	1.28	ACD/KOC (pH 7.4):	30.61
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	55.84 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	192.8 °C	Enthalpy of Vaporization:	64.53 kJ/mol
Boiling Point:	395.2 °C at 760 mmHg	Vapour Pressure:	1.87E-06 mmHg at 25°C

RSC Databases

Royal Society of Chemistry