methyl (1R,2R,3S,5R)-2-amino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylate

• ChemBase ID: 804637
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: [C@H]12C[C@H](C[C@@H]([C@]1(C)N)C(=O)OC)C2(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@H]2C[C@@H]([C@@]1(C)N)C2(C)C
• InChI: InChI=1S/C12H21NO2/c1-11(2)7-5-8(10(14)15-4)12(3,13)9(11)6-7/h7-9H,5-6,13H2,1-4H3/t7-,8+,9+,12-/m0/s1
• InChIKey: UIZCHFQVEWSSEE-HAYRHPOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,3S,5R)-2-amino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylate
• IUPAC Traditional name: methyl (1R,2R,3S,5R)-2-amino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylate
• Synonyms: (1R,2R,3S,5R)-2-AMINO-2,6,6-TRIMETHYL-BICYCLO[3.1.1]HEPTANE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 705949-02-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7025769
• LogD (pH = 7.4): -1.0340098
• Log P: 1.309698
• Molar Refractivity: 58.0669 cm^3
• Polarizability: 23.664925 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%