(1R,4R)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid

• ChemBase ID: 90069
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N([C@@H]1C[C@H](C=C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1C=C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• InChIKey: WOUNTSATDZJBLP-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,4R)-4-[(tert-butoxycarbonyl)amino]cyclopent-2-ene-1-carboxylic acid
• Synonyms: (1S,4R)-(-)-4-(tert-Butoxycarbonyl)Aminocyclopent-2-ene-1-carboxylic acid; (1S,4R)-(-)-4-Aminocyclopent-2-ene-1-carboxylic acid, N-BOC protected; (1R,4R)-4-(Boc-amino)cyclopent-2-enecarboxylic acid

Database IDs

• CAS Number: 298716-03-7; 151907-79-8
• MDL Number: MFCD00211288
• PubChem SID: 162076924
• PubChem CID: 7168126

CALCULATED PROPERTIES

• Acid pKa: 4.369589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07835983
• LogD (pH = 7.4): -1.6731874
• Log P: 1.2380707
• Molar Refractivity: 58.4075 cm^3
• Polarizability: 22.50623 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under inert gas

Product Information

• Purity: 95+%