4-{[(tert-butoxy)carbonyl]amino}oxane-4-carboxylic acid hydrochloride

• ChemBase ID: 134841
• Molecular Formular: C11H20ClNO5
• Molecular Mass: 281.7332
• Monoisotopic Mass: 281.10300043
• SMILES: CC(C)(C)OC(=O)NC1(CCOCC1)C(=O)O.Cl
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H19NO5.ClH/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11;/h4-7H2,1-3H3,(H,12,15)(H,13,14);1H
• InChIKey: CUFRLFYTMJFYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}oxane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]oxane-4-carboxylic acid hydrochloride
• Synonyms: 4-(Boc-amino)tetrahydropyran-4-carboxylic acid; 4-(Boc-氨基)四氢吡喃-4-羧酸

Database IDs

• CAS Number: 172843-97-9
• MDL Number: MFCD06201011
• PubChem SID: 162229117; 24885560
• PubChem CID: 16218350

CALCULATED PROPERTIES

• Acid pKa: 3.8495724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1203784
• LogD (pH = 7.4): -2.7049584
• Log P: 0.5339551
• Molar Refractivity: 59.3917 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95.0% (HPLC)
• Empirical Formula (Hill Notation): C11H19NO5