1-{1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 131709
• Molecular Formular: C15H24N2O5
• Molecular Mass: 312.36146
• Monoisotopic Mass: 312.16852188
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)17-9-4-6-10(17)12(18)16-8-5-7-11(16)13(19)20/h10-11H,4-9H2,1-3H3,(H,19,20)
• InChIKey: XGDABHXCVGCHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: Boc-Pro-Pro

Database IDs

• CAS Number: 15401-08-8
• MDL Number: MFCD00057246
• PubChem SID: 24891533; 162225986
• PubChem CID: 551014

CALCULATED PROPERTIES

• Acid pKa: 3.4649353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1031606
• LogD (pH = 7.4): -2.4633658
• Log P: 0.92219824
• Molar Refractivity: 78.0459 cm^3
• Polarizability: 30.644938 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C