(2S)-1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 309975
• Molecular Formular: C15H26N2O4
• Molecular Mass: 298.37794
• Monoisotopic Mass: 298.18925732
• SMILES: N1([C@H](C(=O)O)CCC1)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O4/c1-15(2,3)21-14(20)16-9-6-11(7-10-16)17-8-4-5-12(17)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)/t12-/m0/s1
• InChIKey: LEJHMMZZSDZTLY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[1-(tert-butoxycarbonyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (S)-4-(2-Carboxy-pyrrolidin-1-yl)-piperidine-1-carboxylic acid tert-butyl ester; 1-[1-(tert-butoxycarbonyl)-4-piperidinyl]-L-proline

Database IDs

• CAS Number: 221352-39-2
• MDL Number: MFCD01861211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5178825
• LogD (pH = 7.4): -1.5184641
• Log P: -1.5178815
• Molar Refractivity: 78.5105 cm^3
• Polarizability: 30.888054 Å^3
• Polar Surface Area: 70.08 Å^2
• Acid pKa: 1.3578227
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%