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

• ChemBase ID: 294545
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: O=C(O)C[C@H]1CN(C(=O)OC(C)(C)C)CCO1
• Canonical SMILES: OC(=O)C[C@@H]1OCCN(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)/t8-/m0/s1
• InChIKey: BBSISPMRGFJLDI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-[(tert-butoxy)carbonyl]morpholin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-4-(tert-butoxycarbonyl)morpholin-2-yl]acetic acid
• Synonyms: (S)-2-(4-(tert-Butoxycarbonyl)morpholin-2-yl)acetic acid

Database IDs

• CAS Number: 1257850-82-0
• MDL Number: MFCD13189487
• PubChem SID: 180680076
• PubChem CID: 27281752

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

Product Information

• Purity: 95+%