(2R)-2-(aminomethyl)-1-[(2R)-2-(benzyloxy)pyrrolidin-1-yl]-3-methylbutan-1-one

• ChemBase ID: 159837
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)([C@@H](CN)C(C)C)N1CCC[C@H]1OCc1ccccc1
• Canonical SMILES: NC[C@H](C(=O)N1CCC[C@H]1OCc1ccccc1)C(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)15(11-18)17(20)19-10-6-9-16(19)21-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12,18H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZVCUUQOSXAHEEI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(aminomethyl)-1-[(2R)-2-(benzyloxy)pyrrolidin-1-yl]-3-methylbutan-1-one
• IUPAC Traditional name: (2R)-2-(aminomethyl)-1-[(2R)-2-(benzyloxy)pyrrolidin-1-yl]-3-methylbutan-1-one
• Synonyms: (2R)-rel-2-(Aminomethyl)-3-methyl-1-[(2R)-2-(phenylmethoxy)-1-pyrrolidinyl]-1-butanone; 2-Amino-1-(2-benzyloxy-methyl-pyrrolidin-1-yl)-3-methyl-butan-1-one

Database IDs

• CAS Number: 1217628-30-2
• PubChem SID: 162253972
• PubChem CID: 29971367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74917483
• LogD (pH = 7.4): 0.47314766
• Log P: 2.1849923
• Molar Refractivity: 84.0876 cm^3
• Polarizability: 33.280823 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: Yellow Oil