2-[(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl]acetic acid

• ChemBase ID: 39458
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1CCN([C@@H]1CC(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)12-14-6-5-11-22(14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19H,5-6,11-13H2,(H,23,24)/t14-/m0/s1
• InChIKey: ZNIGOUDZWCDFFC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl]acetic acid
• Synonyms: (S)-2-(1-Fmoc-2-pyrrolidinyl)acetic acid; Fmoc-L-β3-homoproline; Fmoc-L-beta-homoproline; Fmoc-beta-Homopro-OH; N-Fmoc-L-beta-homoproline; 2-[(2S)-(1-芴甲氧羰基)吡咯烷-2-基]乙酸; Fmoc-L-β3-高脯氨酸; N-Fmoc-L-β-高脯氨酸

Database IDs

• CAS Number: 193693-60-6
• MDL Number: MFCD01863058
• Beilstein Number: 7798553
• PubChem SID: 161002765; 24871598
• PubChem CID: 2761542

CALCULATED PROPERTIES

• Acid pKa: 4.2528405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.133996
• LogD (pH = 7.4): 0.40598935
• Log P: 3.4028063
• Molar Refractivity: 96.8905 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 47912

Packaging
1 g in poly bottle