2-{[(tert-butoxy)carbonyl]amino}-3-(pyrrolidin-3-yl)propanoic acid

• ChemBase ID: 811766
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C(=O)(C(CC1CNCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCNC1
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)6-8-4-5-13-7-8/h8-9,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: DEXYTJVCZABQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(pyrrolidin-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(pyrrolidin-3-yl)propanoic acid
• Synonyms: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRROLIDIN-3-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8124008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8178631
• LogD (pH = 7.4): -1.810713
• Log P: -1.8108094
• Molar Refractivity: 65.5961 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%