tert-butyl N-[(3-hydroxycyclobutyl)methyl]carbamate

• ChemBase ID: 293158
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: O=C(OC(C)(C)C)NCC1CC(O)C1
• Canonical SMILES: OC1CC(C1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-7-4-8(12)5-7/h7-8,12H,4-6H2,1-3H3,(H,11,13)
• InChIKey: PXNMQSMWUFXYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-hydroxycyclobutyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-hydroxycyclobutyl)methyl]carbamate
• Synonyms: tert-Butyl ((3-hydroxycyclobutyl)methyl)carbamate

Database IDs

• CAS Number: 167081-41-6
• MDL Number: MFCD13659430
• PubChem SID: 180678689
• PubChem CID: 22408693

CALCULATED PROPERTIES

• Acid pKa: 15.280227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7050659
• LogD (pH = 7.4): 0.7050659
• Log P: 0.7050659
• Molar Refractivity: 53.0043 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%