(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid; (2S,5R)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine

• ChemBase ID: 159685
• Molecular Formular: C19H34N2O4
• Molecular Mass: 354.48426
• Monoisotopic Mass: 354.25185758
• SMILES: C1[C@H](NC[C@@H](N1CC=C)C)C.C1[C@@H](C([C@](C1)(C)C(=O)O)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O.C=CCN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C10H16O4.C9H18N2/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;1-4-5-11-7-8(2)10-6-9(11)3/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);4,8-10H,1,5-7H2,2-3H3/t6-,10+;8-,9+/m11/s1
• InChIKey: GAUKCWXJAQLUCN-SLZMFKEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid; (2S,5R)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• IUPAC Traditional name: (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid; (2S,5R)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• Synonyms: (+)-(2S,5R)-1-Allyl-2,5-dimethylpiperazine, (+)-Camphoric Acid Salt

Database IDs

• CAS Number: 186094-00-8
• PubChem SID: 162253820
• PubChem CID: 12017825

CALCULATED PROPERTIES

• Acid pKa: 4.06621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4023106
• LogD (pH = 7.4): -3.8919137
• Log P: 1.8114128
• Molar Refractivity: 49.0095 cm^3
• Polarizability: 19.531307 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethanol; Methanol
• Apperance: White Crystalline Solid