tert-butyl decahydroquinoxaline-1-carboxylate

• ChemBase ID: 806074
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C1CC2C(CC1)NCCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC2C1CCCC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-8-14-10-6-4-5-7-11(10)15/h10-11,14H,4-9H2,1-3H3
• InChIKey: URXTVALAEXFDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl decahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: tert-butyl octahydro-2H-quinoxaline-1-carboxylate
• Synonyms: OCTAHYDRO-QUINOXALINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886780-73-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5617957
• LogD (pH = 7.4): 1.1717045
• Log P: 1.9688551
• Molar Refractivity: 66.5273 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%