tert-butyl (3S)-3-methylmorpholine-4-carboxylate

• ChemBase ID: 67880
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N1([C@H](COCC1)C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@H]1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-8-7-13-6-5-11(8)9(12)14-10(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: LSDUBIYDVJGIQH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-methylmorpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-methylmorpholine-4-carboxylate
• Synonyms: (S)-N-Boc-3-Methylmorpholine

Database IDs

• CAS Number: 1022094-01-4
• MDL Number: MFCD12964052
• PubChem SID: 162033615
• PubChem CID: 45789913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2883892
• LogD (pH = 7.4): 1.2883892
• Log P: 1.2883892
• Molar Refractivity: 53.1818 cm^3
• Polarizability: 21.043314 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%