methyl 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzoate

• ChemBase ID: 61688
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(C[C@H](O[C@H](C1)C)C)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H21NO3/c1-11-8-16(9-12(2)19-11)10-13-4-6-14(7-5-13)15(17)18-3/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
• InChIKey: RUBXNPWHLYVIKR-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzoate
• Synonyms: methyl 4-{[cis-2,6-dimethylmorpholin-4-yl]methyl}benzoate; Methyl 4-{[cis-2,6-dimethylmorpholin-4-yl]-methyl}benzoate

Database IDs

• MDL Number: MFCD20232915
• PubChem SID: 162027429
• PubChem CID: 782154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80234814
• LogD (pH = 7.4): 2.308692
• Log P: 2.5327692
• Molar Refractivity: 74.5381 cm^3
• Polarizability: 29.122326 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil not distilled °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%