(2S)-1-[(tert-butoxy)carbonyl]-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 101848
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: N1([C@@H](CN(C(=O)OCC2c3c(c4c2cccc4)cccc3)CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)/t21-/m0/s1
• InChIKey: ZVHNNCSUTNWKFC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid; (2S)-1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid
• Synonyms: 1-tert-butyl 4-(9-H-fluoren-9-ylmethyl) hydrogen (2S)-piperazine-1,2,4-tricarboxylate; (S)-Piperazine-1,2,4-tricarboxylic acid 1-tert-butyl ester 4-(9H-fluoren-9-ylmethyl) ester

Database IDs

• CAS Number: 1034574-30-5
• MDL Number: MFCD02179101
• PubChem SID: 162089925
• PubChem CID: 7128293

CALCULATED PROPERTIES

• Acid pKa: 3.7410321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.900287
• LogD (pH = 7.4): 0.370976
• Log P: 3.6594498
• Molar Refractivity: 120.4757 cm^3
• Polarizability: 48.07006 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%