3-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}propanoic acid

• ChemBase ID: 811978
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C1(COCCN1C(=O)OC(C)(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-7-17-8-9(13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: PNHILSYMESMDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)morpholin-3-yl]propanoic acid
• Synonyms: 4-BOC-3-(2-CARBOXY-ETHYL)-MORPHOLINE

Database IDs

• CAS Number: 885274-05-5

CALCULATED PROPERTIES

• Acid pKa: 4.443685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15618248
• LogD (pH = 7.4): -1.918709
• Log P: 0.9352385
• Molar Refractivity: 63.9722 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%