methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate

• ChemBase ID: 288905
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: O=C(C12CCC(CC1)(N)CC2)OC
• Canonical SMILES: COC(=O)C12CCC(CC1)(CC2)N
• InChI: InChI=1S/C10H17NO2/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h2-7,11H2,1H3
• InChIKey: HDIKFAFEMDBXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate
• IUPAC Traditional name: methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate
• Synonyms: Methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate; 4-AMinobicyclo[2.2.2]octane-1-carboxylic acid Methyl ester

Database IDs

• CAS Number: 135908-33-7
• PubChem SID: 180674436
• PubChem CID: 53426661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0371199
• LogD (pH = 7.4): -1.8636539
• Log P: 0.993269
• Molar Refractivity: 49.202 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%