Basic information
- Name:
L-Proline,4-cyclohexyl-, (4S)-
- Superlist Name:
- trans-4-Cyclohexyl-L-proline
- CAS No.:
103201-78-1
- Molecular Structure:
- Formula:
- C11H19NO2
- Molecular Weight:
- 197.28
- Synonyms:
- L-Proline,4-cyclohexyl-, trans-;
- Density:
- 1.114 g/cm3
- Boiling Point:
- 343.919 °C at 760 mmHg
- Flash Point:
- 161.797 °C
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Specification
The IUPAC name of L-Proline,4-cyclohexyl-, (4S)- is (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid. With the CAS registry number 103201-78-1, it is also named as trans-4-Cyclohexyl-L-proline. The product's categories are Pharmaceutical Intermediates; Organic Materials; Intermediates. In addition, its molecular formula is C11H19NO2 and its molecular weight is 197.28.
The other characteristics of L-Proline,4-cyclohexyl-, (4S)- can be summarized as: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.33 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 53.616 cm3; (15)Molar Volume: 177.102 cm3; (16)Polarizability: 21.255×10-24cm3; (17)Surface Tension: 43.911 dyne/cm; (18)Density: 1.114 g/cm3; (19)Flash Point: 161.797 °C; (20)Enthalpy of Vaporization: 64.596 kJ/mol; (21)Boiling Point: 343.919 °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(O)[C@H]2NC[C@H](C1CCCCC1)C2
(2)InChI: InChI=1/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
(3)InChIKey: XRZWVSXEDRYQGC-ZJUUUORDBX
(4)Std. InChI: InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
(5)Std. InChIKey: XRZWVSXEDRYQGC-ZJUUUORDSA-N