tert-Butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate supplier

Name
(1R,3R,5S)-tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
EINECS
CAS No. 870889-20-6
Density 1.114 g/cm³
Solubility
Melting Point
Formula C₁₃H₂₃NO₃
Boiling Point 331.166 °C at 760 mmHg
Molecular Weight 241.33
Flash Point 154.084 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylicacid tert-butyl ester;tert-Butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,3R,5S)-tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;
PSA 49.77000
LogP 2.23720

tert-Butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate Specification

The systematic name of tert-Butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is tert-Butyl (1S,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate. With the CAS registry number 870889-20-6, it is also named as (1R,3R,5S)-tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate. In addition, its molecular formula is C₁₃H₂₃NO₃ and its molecular weight is 241.33.

The other characteristics of tert-Butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate can be summarized as: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.976; (4)ACD/LogD (pH 7.4): 1.976; (5)ACD/BCF (pH 5.5): 18.69; (6)ACD/BCF (pH 7.4): 18.69; (7)ACD/KOC (pH 5.5): 283.038; (8)ACD/KOC (pH 7.4): 283.038; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 49.77 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 64.92 cm³; (15)Molar Volume: 216.604 cm³; (16)Polarizability: 25.736×10^-24cm³; (17)Surface Tension: 41.279 dyne/cm; (18)Density: 1.114 g/cm³; (19)Flash Point: 154.084 °C; (20)Enthalpy of Vaporization: 66.489 kJ/mol; (21)Boiling Point: 331.166 °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:C[C@@]1(C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)O
(2)InChI:InChI=1/C13H23NO3/c1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9/h9-10,16H,5-8H2,1-4H3/t9-,10+,13+
(3)InChIKey:SLERKVCWNKEZEG-IWIIMEHWBQ
(4)Std. InChI:InChI=1S/C13H23NO3/c1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9/h9-10,16H,5-8H2,1-4H3/t9-,10+,13+
(5)Std. InChIKey:SLERKVCWNKEZEG-IWIIMEHWSA-N

Product Name

(1R,3R,5S)-tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-Butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate Specification

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