(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 39492
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1CN([C@@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)19-11-5-6-12-22(19)21(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,24)/t19-/m0/s1
• InChIKey: CKLAZLINARHOTG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid
• Synonyms: Fmoc-(S)-(-)-piperidine-2-carboxylic acid; D-Pipecolinic acid, N-FMOC protected; (R)-Piperidine-2-carboxylic acid, N-FMOC protected; Fmoc-Pip-OH; (S)-1-Fmoc-piperidine-2-carboxylic acid; N-Fmoc-L-pipecolinic acid; (S)-N-Fmoc-piperidine-2-carboxylic acid; Fmoc-Pip-OH; N-Fmoc-L-pipecolic acid; Fmoc-L-Homoproline; (S)-1-Fmoc-哌啶-2-羧酸; N-Fmoc-L-哌啶甲酸; (S)-1-Fmoc-哌啶-2-羧酸; N-Fmoc-L-哌啶酸

Database IDs

• CAS Number: 86069-86-5; 101555-63-9
• MDL Number: MFCD00235898; MFCD00235899
• Beilstein Number: 4718405
• PubChem SID: 161002799; 24846409
• PubChem CID: 983042

CALCULATED PROPERTIES

• Acid pKa: 3.8114028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0713682
• LogD (pH = 7.4): 0.5054425
• Log P: 3.7625513
• Molar Refractivity: 96.8672 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: 149-153°C; 153-158 °C; 153-158°C
• Optical Rotation: [α]22/D -23°, c = 1 in DMF

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C21H21NO4

DETAILS

Sigma Aldrich - 706434

Packaging
1, 5 g in glass bottle