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

• ChemBase ID: 804794
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: [C@@H]1([C@H](CCC1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CCC[C@@H]1N
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7+/m1/s1
• InChIKey: AGCJYTRMZBPEEO-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114745-45-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.384196
• LogD (pH = 7.4): -1.504529
• Log P: 0.610597
• Molar Refractivity: 41.9356 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%