1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 39505
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1CN(CCC1C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)14-9-11-22(12-10-14)21(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
• InChIKey: OJYOOHSQOIDDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-4-carboxylic acid; 1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-4-carboxylic acid
• Synonyms: Fmoc-piperidine-4-carboxylic acid; 1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidine-4-carboxylic acid 97%; 1-Fmoc-piperidine-4-carboxylic acid; Fmoc-Inp-OH; 1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-4-carboxylic acid; FMOC-ISONIPECOTIC ACID; 1-[(9-H-芴-9-甲氧基)羰基]哌啶-4-甲酸

Database IDs

• CAS Number: 148928-15-8
• MDL Number: MFCD00273475
• Beilstein Number: 7722550
• PubChem SID: 161002812; 24844912
• PubChem CID: 2736490

CALCULATED PROPERTIES

• Acid pKa: 4.055771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8393404
• LogD (pH = 7.4): 0.16914363
• Log P: 3.2953563
• Molar Refractivity: 97.2772 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~190 °C (dec.); 172-173; 172-173°C

Safety Information

• Storage Warning: IRRITANT; 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: ≥97.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C21H21NO4

DETAILS

Sigma Aldrich - 04059

Other Notes
Building block for anti-thrombotic peptide libraries1