(2S,4S)-1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 61795
• Molecular Formular: C25H38N2O5
• Molecular Mass: 446.57962
• Monoisotopic Mass: 446.27807233
• SMILES: N1([C@@H](C[C@@H](C1)O)C(=O)O)C(=O)OCc1ccccc1.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5.C12H23N/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,10-11,15H,6-8H2,(H,16,17);11-13H,1-10H2/t10-,11-;/m0./s1
• InChIKey: JDCOIVWZVLTVNM-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S,4S)-1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; dicha
• Synonyms: (2S,4S)-1-(Benzyloxycarbonyl)-4-hydroxypyrrolidine 2-carboxylic acid dicyclohexylammonium salt

Database IDs

• MDL Number: MFCD20526330
• PubChem SID: 162027534
• PubChem CID: 56777522

CALCULATED PROPERTIES

• Acid pKa: 3.6478767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1402832
• LogD (pH = 7.4): -2.6168594
• Log P: 0.7088675
• Molar Refractivity: 65.1843 cm^3
• Polarizability: 25.615402 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false