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361442-01-5

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Basic Information
CAS No.: 361442-01-5
Name: [(1S)-2-[(1S,3S,5S)-3-(aMinocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-1,1-diMethylethyl ester CarbaMic acid
Article Data: 9
Molecular Structure:
Molecular Structure of 361442-01-5 ([(1S)-2-[(1S,3S,5S)-3-(aMinocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-1,1-diMethylethyl ester CarbaMic acid)
Formula: C23H35N3O5
Molecular Weight: 433.548
Synonyms: Carbamic acid, [(1S)-2-[(1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester (9CI);
EINECS: 1312995-182-4
Density: 1.342 g/cm3
Boiling Point: 670.767 °C at 760 mmHg
Flash Point: 359.467 °C
PSA: 126.44000
LogP: 2.97770
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Specification

The [(1S)-2-[(1S,3S,5S)-3-(Aminocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-1,1-dimethylethyl ester carbamic acid, with the CAS registry number 361442-01-5, is also known as Carbamic acid, [(1S)-2-[(1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester (9CI). This chemical's molecular formula is C23H35N3O5 and molecular weight is 433.54. What's more, its systematic name is 2-Methyl-2-propanyl [(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate.

Physical properties of [(1S)-2-[(1S,3S,5S)-3-(Aminocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-1,1-dimethylethyl ester carbamic acid are: (1)ACD/LogP: 1.229; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 5.06; (6)ACD/BCF (pH 7.4): 5.06; (7)ACD/KOC (pH 5.5): 111.05; (8)ACD/KOC (pH 7.4): 111.03; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 121.96 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 112.022 cm3; (15)Molar Volume: 323.093 cm3; (16)Polarizability: 44.409×10-24cm3; (17)Surface Tension: 65.1 dyne/cm; (18)Density: 1.342 g/cm3; (19)Flash Point: 359.467 °C; (20)Enthalpy of Vaporization: 112.783 kJ/mol; (21)Boiling Point: 670.767 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C(=O)N)C34CC5CC(C3)CC(C5)(C4)O
(2)Std. InChI: InChI=1S/C23H35N3O5/c1-21(2,3)31-20(29)25-17(19(28)26-15-5-14(15)6-16(26)18(24)27)22-7-12-4-13(8-22)10-23(30,9-12)11-22/h12-17,30H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13?,14-,15-,16-,17+,22?,23?/m0/s1
(3)Std. InChIKey: QIAUZMKUAYNKKY-GVRCGUHSSA-N