acetic acid ethyl 2-[(2R,6S)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperazin-2-yl]acetate

• ChemBase ID: 45050
• Molecular Formular: C15H28N2O6
• Molecular Mass: 332.39262
• Monoisotopic Mass: 332.19473663
• SMILES: N1([C@@H](CC(=O)OCC)CNC[C@H]1CC(=O)OCC)C.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CCOC(=O)C[C@@H]1CNC[C@@H](N1C)CC(=O)OCC
• InChI: InChI=1S/C13H24N2O4.C2H4O2/c1-4-18-12(16)6-10-8-14-9-11(15(10)3)7-13(17)19-5-2;1-2(3)4/h10-11,14H,4-9H2,1-3H3;1H3,(H,3,4)/t10-,11+
• InChIKey: FNOXQUTUTLFFHB-NJJJQDLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid ethyl 2-[(2R,6S)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperazin-2-yl]acetate
• IUPAC Traditional name: acetic acid ethyl 2-[(2R,6S)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperazin-2-yl]acetate
• Synonyms: cis-(6-Ethoxycarbonylmethyl-1-methylpiperazin-2-yl)acetic acid ethyl ester acetate

Database IDs

• MDL Number: MFCD12827803
• PubChem SID: 162049813
• PubChem CID: 44158349

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5420933
• LogD (pH = 7.4): -0.79760027
• Log P: 0.20917135
• Molar Refractivity: 70.6873 cm^3
• Polarizability: 28.561354 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%