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

• ChemBase ID: 296490
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: CC(C)(C)OC(=O)NC1(CCOCC1)C(=O)O
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/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)
• InChIKey: SPPDKPRJPFTBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172843-97-9
• MDL Number: MFCD02683136
• PubChem SID: 180682021
• PubChem CID: 1268219

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

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%