2-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}acetic acid

• ChemBase ID: 31371
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: QVOPNRRQHPWQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)morpholin-3-yl]acetic acid
• Synonyms: 3-Carboxymethyl-morpholine-4-carboxylic acid tert-butyl ester; 4-Boc-3-Carboxymethylmorpholine

Database IDs

• CAS Number: 859155-89-8
• MDL Number: MFCD04114891
• PubChem SID: 160994678
• PubChem CID: 22487663

CALCULATED PROPERTIES

• Acid pKa: 4.354683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52696764
• LogD (pH = 7.4): -2.2759387
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%