2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)but-3-enoic acid

• ChemBase ID: 135878
• Molecular Formular: C14H24N2O4
• Molecular Mass: 284.35136
• Monoisotopic Mass: 284.17360726
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)C(C=C)C(=O)O
• Canonical SMILES: C=CC(C(=O)O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O4/c1-5-11(12(17)18)16-8-6-10(7-9-16)15-13(19)20-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,15,19)(H,17,18)
• InChIKey: FWEYZQKQHYBDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)but-3-enoic acid
• IUPAC Traditional name: 2-{4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}but-3-enoic acid
• Synonyms: 2-[4-N-(tert-Butoxycarbonyl)aminopiperidin-1-yl]-3-butenoic acid; 2-(4-Boc-aminopiperidin-1-yl)-3-butenoic acid; 2-[4-N-(叔丁氧羰基)氨基哌啶-1-基]-3-丁烯酸; 2-(4-Boc-氨基哌啶-1-基)-3-丁烯酸

Database IDs

• CAS Number: 870703-76-7
• MDL Number: MFCD07784357
• PubChem SID: 162230149; 24883948
• PubChem CID: 16217929

CALCULATED PROPERTIES

• Acid pKa: 1.3132398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4119962
• LogD (pH = 7.4): -1.43137
• Log P: -1.4118726
• Molar Refractivity: 75.2355 cm^3
• Polarizability: 29.524708 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50
• Safety Statements: 26-36/37/39-60-61
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H24N2O4