tert-butyl N-methyl-N-{3-[(4-methylbenzenesulfonyl)oxy]propyl}carbamate

• ChemBase ID: 178588
• Molecular Formular: C16H25NO5S
• Molecular Mass: 343.4384
• Monoisotopic Mass: 343.14534391
• SMILES: CN(CCCOS(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H25NO5S/c1-13-7-9-14(10-8-13)23(19,20)21-12-6-11-17(5)15(18)22-16(2,3)4/h7-10H,6,11-12H2,1-5H3
• InChIKey: TUNGDNONMRXMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-{3-[(4-methylbenzenesulfonyl)oxy]propyl}carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-{3-[(4-methylbenzenesulfonyl)oxy]propyl}carbamate
• Synonyms: Methyl[4-[[(4-methylphenyl)sulfonyl]oxy]butyl]carbamic Acid 1,1-Dimethylethyl Ester; Toluene-4-sulfonic Acid 4-[[(Tert-butoxycarbonyl)(methyl)]amino]butyl Ester; 3-(p-Toluenesulfonate)-N-methyl-N-boc-propylamine

Database IDs

• CAS Number: 200563-87-7
• PubChem SID: 164234498
• PubChem CID: 46783106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0242841
• LogD (pH = 7.4): 3.0242841
• Log P: 3.0242841
• Molar Refractivity: 88.7889 cm^3
• Polarizability: 35.433224 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

REFERENCES

• Becker, O., et al.: J. Med. Chem., 49, 3116 (2006)