(3S)-4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid

• ChemBase ID: 800272
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: [C@H]1(COCCN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
• InChIKey: KVXXEKIGMOEPSA-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid
• IUPAC Traditional name: (3S)-4-(tert-butoxycarbonyl)morpholine-3-carboxylic acid
• Synonyms: (S)-Morpholine-3,4-dicarboxylic acid 4-tert-butyl ester

Database IDs

• CAS Number: 783350-37-8

CALCULATED PROPERTIES

• Acid pKa: 3.7903385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1497738
• LogD (pH = 7.4): -2.705039
• Log P: 0.56175375
• Molar Refractivity: 54.5929 cm^3
• Polarizability: 21.685844 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%