2-{4-[(tert-butoxy)carbonyl]morpholin-2-yl}acetic acid

• ChemBase ID: 285278
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(=O)(N1CC(CC(=O)O)OCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: BBSISPMRGFJLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]morpholin-2-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)morpholin-2-yl]acetic acid
• Synonyms: 2-{4-[(tert-butoxy)carbonyl]morpholin-2-yl}acetic acid; 2-CARBOXYMETHYL-MORPHOLINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 766539-28-0
• MDL Number: MFCD04114894
• PubChem SID: 180670809
• PubChem CID: 42614769

CALCULATED PROPERTIES

• Acid pKa: 4.3411527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5395507
• LogD (pH = 7.4): -2.286076
• Log P: 0.64657724
• Molar Refractivity: 59.2172 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%; 98%