tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate

• ChemBase ID: 811801
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C1C(OCCN1C(=O)OC(C)(C)C)CNCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CNCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-10-21-15(13-19)12-18-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3
• InChIKey: QUFUQJJISQBPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
• Synonyms: TERT-BUTYL 2-((BENZYLAMINO)METHYL)MORPHOLINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76899135
• LogD (pH = 7.4): 0.6649319
• Log P: 2.291651
• Molar Refractivity: 85.7702 cm^3
• Polarizability: 33.9729 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%