tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate

• ChemBase ID: 173399
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: CN(CCCO)C(=O)OC(C)(C)C
• Canonical SMILES: OCCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)10(4)6-5-7-11/h11H,5-7H2,1-4H3
• InChIKey: GJGLBUZZTLPCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate
• Synonyms: N-(3-Hydroxypropyl)-N-methyl-carbamic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl (3-Hydroxypropyl)methylcarbamate; 3-(N-tert-Butoxycarbonyl-N-methylamino)propanol; N-Methyl-N-boc-aminopropan-3-ol

Database IDs

• CAS Number: 98642-44-5
• PubChem SID: 164229309
• PubChem CID: 10375241

CALCULATED PROPERTIES

• Acid pKa: 15.93242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46017233
• LogD (pH = 7.4): 0.46017233
• Log P: 0.46017233
• Molar Refractivity: 50.8462 cm^3
• Polarizability: 19.85728 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Jackson, S., et al.: Bioorg. Med. Chem., 13, 2723 (2005)
• Chittiboyina, A., et al.: J. Med. Chem., 49, 4072 (2005)