(3S)-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol

• ChemBase ID: 799848
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C[C@H](CC1)O)CC(c1ccccc1)NC
• Canonical SMILES: CNC(c1ccccc1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C13H20N2O/c1-14-13(11-5-3-2-4-6-11)10-15-8-7-12(16)9-15/h2-6,12-14,16H,7-10H2,1H3/t12-,13?/m0/s1
• InChIKey: HEJUZZDQTLAMIH-UEWDXFNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol
• Synonyms: (2'S,3S)-1-(2-Methylamino-2-phenyl-ethyl)-pyrrolidin-3-ol

CALCULATED PROPERTIES

• Acid pKa: 14.847237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1831965
• LogD (pH = 7.4): -1.1572415
• Log P: 0.86810607
• Molar Refractivity: 65.8542 cm^3
• Polarizability: 26.176178 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%