methyl 9-amino-1,5-dioxaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 814245
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: O1CCCOC21CCC(CC2)(C(=O)OC)N
• Canonical SMILES: COC(=O)C1(N)CCC2(CC1)OCCCO2
• InChI: InChI=1S/C11H19NO4/c1-14-9(13)10(12)3-5-11(6-4-10)15-7-2-8-16-11/h2-8,12H2,1H3
• InChIKey: NZQRWUZQJBMTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-amino-1,5-dioxaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: methyl 9-amino-1,5-dioxaspiro[5.5]undecane-9-carboxylate
• Synonyms: methyl 9-amino-1,5-dioxaspiro[5.5]undecane-9-carboxylate

Database IDs

• CAS Number: 907538-74-3

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9789076
• LogD (pH = 7.4): -0.31076032
• Log P: 0.16671848
• Molar Refractivity: 57.5829 cm^3
• Polarizability: 23.264227 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 98%