methyl 3-aminoadamantane-1-carboxylate

• ChemBase ID: 113114
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C12(C(=O)OC)CC3(CC(C2)CC(C1)C3)N
• Canonical SMILES: COC(=O)C12CC3CC(C1)CC(C2)(C3)N
• InChI: InChI=1S/C12H19NO2/c1-15-10(14)11-3-8-2-9(4-11)6-12(13,5-8)7-11/h8-9H,2-7,13H2,1H3
• InChIKey: YCDFPJJVFUVJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminoadamantane-1-carboxylate
• IUPAC Traditional name: methyl 3-aminoadamantane-1-carboxylate
• Synonyms: Methyl 3-aminoadamantane-1-carboxylate hydrochloride

Database IDs

• PubChem SID: 162106829
• PubChem CID: 2852887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9265075
• LogD (pH = 7.4): -1.7376549
• Log P: 1.1035813
• Molar Refractivity: 56.497 cm^3
• Polarizability: 22.93943 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.288

Product Information

• Purity: 95+%
• Salt Data: HCl