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

• ChemBase ID: 67220
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N1(C(COCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1COCCN1C(=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)
• InChIKey: KVXXEKIGMOEPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 212650-43-6
• MDL Number: MFCD02683057
• PubChem SID: 162032956
• PubChem CID: 2760133

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

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%