ethyl 1-[(4-methylbenzenesulfonyl)oxy]-2-{[(1R)-1-phenylethyl]amino}cyclohexane-1-carboxylate

• ChemBase ID: 797410
• Molecular Formular: C24H31NO5S
• Molecular Mass: 445.57164
• Monoisotopic Mass: 445.1922941
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC1(C(CCCC1)N[C@H](C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCCCC1N[C@@H](c1ccccc1)C)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H31NO5S/c1-4-29-23(26)24(30-31(27,28)21-15-13-18(2)14-16-21)17-9-8-12-22(24)25-19(3)20-10-6-5-7-11-20/h5-7,10-11,13-16,19,22,25H,4,8-9,12,17H2,1-3H3/t19-,22?,24?/m1/s1
• InChIKey: YXKAIUJFCOFMEK-BJRAERQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-methylbenzenesulfonyl)oxy]-2-{[(1R)-1-phenylethyl]amino}cyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-methylbenzenesulfonyl)oxy]-2-{[(1R)-1-phenylethyl]amino}cyclohexane-1-carboxylate
• Synonyms: (1S,2R)-Ethyl 2-(((R)-1-phenylethyl)aMino)cyclohexanecarboxylate 4-Methylbenzenesulfonate

Database IDs

• CAS Number: 1105703-25-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9524689
• LogD (pH = 7.4): 4.686851
• Log P: 5.445481
• Molar Refractivity: 119.6853 cm^3
• Polarizability: 48.32892 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%