benzyl N-methyl-N-[(2S,3S)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate

• ChemBase ID: 799859
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N(C(=O)OCc1ccccc1)([C@@H]([C@H](CC)C)CN1CCCC1)C
• Canonical SMILES: CC[C@@H]([C@H](N(C(=O)OCc1ccccc1)C)CN1CCCC1)C
• InChI: InChI=1S/C19H30N2O2/c1-4-16(2)18(14-21-12-8-9-13-21)20(3)19(22)23-15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/t16-,18+/m0/s1
• InChIKey: FMEQBXKNQUWRIY-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-methyl-N-[(2S,3S)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-methyl-N-[(2S,3S)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate
• Synonyms: (S)-Methyl-(2-methyl-1-pyrrolidin-1-ylmethyl-butyl)-carbamic acid benzyl ester

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6371628
• LogD (pH = 7.4): 2.1147757
• Log P: 3.933909
• Molar Refractivity: 94.071 cm^3
• Polarizability: 36.968075 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%