tert-butyl 2-methyl-2-(3-methylphenyl)morpholine-4-carboxylate

• ChemBase ID: 297587
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: Cc1cccc(c1)C1(CN(CCO1)C(=O)OC(C)(C)C)C
• Canonical SMILES: Cc1cccc(c1)C1(C)OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO3/c1-13-7-6-8-14(11-13)17(5)12-18(9-10-20-17)15(19)21-16(2,3)4/h6-8,11H,9-10,12H2,1-5H3
• InChIKey: AKXXHQXKPMYWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-2-(3-methylphenyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-methyl-2-(3-methylphenyl)morpholine-4-carboxylate
• Synonyms: tert-Butyl 2-methyl-2-(m-tolyl)morpholine-4-carboxylate; 4-Boc-2-methyl-2-(m-tolyl)morpholine; 4-Boc-2-甲基-2-(间甲苯基)吗啉

Database IDs

• MDL Number: MFCD08064249
• PubChem SID: 180683118
• PubChem CID: 44721349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4500523
• LogD (pH = 7.4): 3.4500523
• Log P: 3.4500523
• Molar Refractivity: 82.7252 cm^3
• Polarizability: 32.365364 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A