2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-(furan-2-yl)acetic acid

• ChemBase ID: 142407
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)C(c1ccco1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(c1ccco1)C(=O)O
• InChI: InChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)17-11-6-8-18(9-7-11)13(14(19)20)12-5-4-10-22-12/h4-5,10-11,13H,6-9H2,1-3H3,(H,17,21)(H,19,20)
• InChIKey: YPMFFOGSMOXXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-(furan-2-yl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}(furan-2-yl)acetic acid
• Synonyms: 2-(4-N-(tert-Butoxycarbonyl)aminopiperidin-1-yl)-2-(furan-2-yl)acetic acid; 2-(4-Boc-aminopiperidin-1-yl)-2-(furan-2-yl)acetic acid; 2-(4-N-(叔丁氧羰基)氨基哌啶-1-基)-2-(呋喃-2-基)乙酸; 2-(4-Boc-氨基哌啶-1-基)-2-(呋喃-2-基)乙酸

Database IDs

• CAS Number: 870703-77-8
• MDL Number: MFCD04115149
• PubChem SID: 24883945; 162236637
• PubChem CID: 16217930

CALCULATED PROPERTIES

• Acid pKa: 2.9512346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1570762
• LogD (pH = 7.4): -1.6671561
• Log P: -1.1479933
• Molar Refractivity: 83.0763 cm^3
• Polarizability: 32.577698 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H24N2O5

DETAILS

Sigma Aldrich - 653349

Packaging
1, 5 g in glass bottle