(2E)-but-2-enedioic acid; 1,5-dimethyl-3-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 120726
• Molecular Formular: C16H28N2O4
• Molecular Mass: 312.40452
• Monoisotopic Mass: 312.20490739
• SMILES: N1(CC2(CC(C1)(CNC2)C)C)C(C)C.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: CC(N1CC2(C)CNCC(C1)(C2)C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C12H24N2.C4H4O4/c1-10(2)14-8-11(3)5-12(4,9-14)7-13-6-11;5-3(6)1-2-4(7)8/h10,13H,5-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: JMNSMRBYASCXQX-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; 1,5-dimethyl-3-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane; fumaric acid
• Synonyms: (1R,5S)-3-isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane fumarate

Database IDs

• PubChem SID: 162215079
• PubChem CID: 56763471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3252873
• LogD (pH = 7.4): -2.159337
• Log P: 1.5825993
• Molar Refractivity: 60.7571 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Fumarate