rel-ethyl (1R,6R)-6-aminocyclohex-3-ene-1-carboxylate

• ChemBase ID: 804633
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: [C@@H]1(CC=CC[C@@H]1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1CC=CC[C@@H]1N
• InChI: InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-4,7-8H,2,5-6,10H2,1H3/t7-,8-/m0/s1
• InChIKey: PTXUIEXYXGXMEU-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-ethyl (1R,6R)-6-aminocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: rel-ethyl (1R,6R)-6-aminocyclohex-3-ene-1-carboxylate
• Synonyms: TRANS-6-AMINO-CYCLOHEX-3-ENECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 126474-24-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.297076
• LogD (pH = 7.4): -1.3777506
• Log P: 0.693244
• Molar Refractivity: 47.6532 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%