2-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}acetic acid

• ChemBase ID: 37859
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C1N(CCC(C1)CC(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: OC(=O)CC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)13-15-9-11-23(12-10-15)22(26)27-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25)
• InChIKey: CQAGUAUKAZHOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}acetic acid; 2-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidin-4-yl)acetic acid
• IUPAC Traditional name: {1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}acetic acid
• Synonyms: {1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}acetic acid; 1-Fmoc-piperidin-4-ylacetic acid; 1-Fmoc-4-piperidineacetic acid; 2-(1-(((9H-Fluoren-9-yl)Methoxy)carbonyl)piperidin-4-yl)acetic acid; 1-Fmoc-哌啶-4-基乙酸; 1-Fmoc-4-哌啶乙酸

Database IDs

• CAS Number: 180181-05-9
• MDL Number: MFCD00273478
• PubChem SID: 161001166; 24871143
• PubChem CID: 978354

CALCULATED PROPERTIES

• Acid pKa: 4.218439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1827075
• LogD (pH = 7.4): 0.46313205
• Log P: 3.4839578
• Molar Refractivity: 101.8523 cm^3
• Polarizability: 40.633385 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C22H23NO4

DETAILS

Sigma Aldrich - 47554

Packaging
1 g in glass bottle