rel-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate

• ChemBase ID: 816326
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: [C@@H]1([C@H](CCCC1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6,10H2,1H3/t7-,8+/m1/s1
• InChIKey: VODUKXHGDCJEOZ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate
• IUPAC Traditional name: rel-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate
• Synonyms: CIS-2-AMINO-CYCLOHEXANECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1127-99-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9396284
• LogD (pH = 7.4): -1.0599705
• Log P: 1.0551656
• Molar Refractivity: 46.5366 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%