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

• ChemBase ID: 141202
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@@H]1CC(=O)O
• Canonical SMILES: OC(=O)C[C@H]1COCCN1C(=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)/t8-/m0/s1
• InChIKey: QVOPNRRQHPWQMF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-4-[(tert-butoxy)carbonyl]morpholin-3-yl]acetic acid
• IUPAC Traditional name: [(3S)-4-(tert-butoxycarbonyl)morpholin-3-yl]acetic acid
• Synonyms: (S)-N-Boc-3-carboxymethyl-morpholine; (S)-1-Boc-morpholin-3-ylacetic acid; (S)-4-Boc-3-morpholineacetic acid; (S)-1-Boc-吗啉-3-基乙酸; (S)-N-Boc-3-羧甲基-吗啉; (S)-4-Boc-3-吗啉乙酸

Database IDs

• CAS Number: 839710-38-2
• MDL Number: MFCD09264263
• PubChem SID: 162235437
• PubChem CID: 25419095

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

Physical Property

• Optical Rotation: [α]/D +36, c = 2% in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.5% (HPLC)
• Optical Purity: ee: 97% (HPLC)
• Empirical Formula (Hill Notation): C11H19NO5

DETAILS

Sigma Aldrich - 669954

Packaging
1 g in poly bottle
250 mg in poly bottle