2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid

• ChemBase ID: 271742
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: N1(C(=O)OCC2c3c(c4c2cccc4)cccc3)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO5/c23-20(24)11-14-12-26-10-9-22(14)21(25)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
• InChIKey: YSUBDIHIMSHFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid; 2-(4-{[(9H-fluoren-9-yl)methoxy]carbonyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: {4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid
• Synonyms: 2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid; 4-FMOC-3-CARBOXYMETHYL-MORPHOLINE

Database IDs

• CAS Number: 885273-95-0
• MDL Number: MFCD04114893
• PubChem SID: 164327652
• PubChem CID: 50990550

CALCULATED PROPERTIES

• Acid pKa: 4.1419406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4047288
• LogD (pH = 7.4): -0.2935995
• Log P: 2.7785082
• Molar Refractivity: 98.424 cm^3
• Polarizability: 39.48466 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.66

Product Information

• Purity: 95%; 98%