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(1S,4S)-5-(Phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester

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Name

(1S,4S)-5-(Phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester

EINECS N/A
CAS No. 132666-68-3 Density 1.141 g/cm3
PSA 32.78000 LogP 2.75600
Solubility N/A Melting Point N/A
Formula C17H24N2O2 Boiling Point 377.392 °C at 760 mmHg
Molecular Weight 288.39 Flash Point 182.04 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 132666-68-3 ((1S,4S)-tert-butyl 5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate) Hazard Symbols N/A
Synonyms

(1S,4S)-tert-Butyl 5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;

Article Data 8

(1S,4S)-5-(Phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester Specification

The systematic name of (1S,4S)-5-(Phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-Butyl ester is tert-butyl (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate. With the CAS registry number 132666-68-3, it is also named as (1S,4S)-tert-Butyl 5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate. The product's molecular formula is C17H24N2O2, and molecular weight is 288.38. 

The other characteristics of (1S,4S)-5-(Phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester can be summarized as: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 27; (7)ACD/KOC (pH 5.5): 17; (8)ACD/KOC (pH 7.4): 339; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 82.225 cm3; (15)Molar Volume: 252.82 cm3; (16)Polarizability: 32.597×10-24cm3; (17)Surface Tension: 45.265 dyne/cm; (18)Density: 1.141 g/cm3; (19)Flash Point: 182.04 °C; (20)Enthalpy of Vaporization: 62.515 kJ/mol; (21)Boiling Point: 377.392 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N2C[C@H]3N(Cc1ccccc1)C[C@@H]2C3
(2)InChI:InChI=1/C17H24N2O2/c1-17(2,3)21-16(20)19-12-14-9-15(19)11-18(14)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m0/s1
(3)InChIKey:MSIWYWFJAALCQM-GJZGRUSLBD
(4)Std. InChI:InChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-12-14-9-15(19)11-18(14)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m0/s1
(5)Std. InChIKey:MSIWYWFJAALCQM-GJZGRUSLSA-N

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