rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 816211
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: [C@@H]1([C@H](CCC1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1
• InChIKey: BUEPEVBYNBQNED-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: CIS-2-(TERT-BUTOXYCARBONYLAMINO)-1-CYCLOPENTANECARBOXYLIC ACID

Database IDs

• CAS Number: 136315-70-3

CALCULATED PROPERTIES

• Acid pKa: 4.457254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5209839
• LogD (pH = 7.4): -1.2432277
• Log P: 1.5999924
• Molar Refractivity: 57.2909 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%