methyl 1-aminocyclopentane-1-carboxylate

• ChemBase ID: 117058
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(C1(N)CCCC1)OC
• Canonical SMILES: COC(=O)C1(N)CCCC1
• InChI: InChI=1S/C7H13NO2/c1-10-6(9)7(8)4-2-3-5-7/h2-5,8H2,1H3
• InChIKey: VLNNACMZTDZCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-aminocyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 1-aminocyclopentane-1-carboxylate
• Synonyms: methyl 1-aminocyclopentanecarboxylate hydrocloride; 1-Amino-1-methoxycarbonyl-cyclopentan; Cycloleucine Methyl Ester; Methyl 1-Aminocyclopentanecarboxylate; NSC 26981; 1-Amino-1-cyclopentanecarboxylic Acid Methyl Ester; methyl 1-aminocyclopentane-1-carboxylate

Database IDs

• CAS Number: 78388-61-1
• MDL Number: MFCD03426284; MFCD03840364
• PubChem SID: 162102380
• PubChem CID: 231225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5746436
• LogD (pH = 7.4): 0.095824175
• Log P: 0.58126754
• Molar Refractivity: 37.2255 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Liquid
• Partition Coefficient: 0.746
• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - A603545

This molecule can be incorporated into specific Cathepsin B inhibitors to increase their specificity.

REFERENCES

• Donkor, I.O., et al.: Bioorg. Med. Lett., 18, 4806 (2008)