(3R,4R)-1-(3-aminopropyl)pyrrolidine-3,4-diol

• ChemBase ID: 806135
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: N1(C[C@H]([C@@H](C1)O)O)CCCN
• Canonical SMILES: NCCCN1C[C@H]([C@@H](C1)O)O
• InChI: InChI=1S/C7H16N2O2/c8-2-1-3-9-4-6(10)7(11)5-9/h6-7,10-11H,1-5,8H2/t6-,7-/m1/s1
• InChIKey: PWMSUVBQCZVVBB-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3-aminopropyl)pyrrolidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-(3-aminopropyl)pyrrolidine-3,4-diol
• Synonyms: (3R,4R)-1-(3-AMINO-PROPYL)-PYRROLIDINE-3,4-DIOL

CALCULATED PROPERTIES

• Acid pKa: 13.50018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -7.40413
• LogD (pH = 7.4): -5.2179885
• Log P: -1.9790494
• Molar Refractivity: 42.7593 cm^3
• Polarizability: 17.199104 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%