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

• ChemBase ID: 293572
• Molecular Formular: C22H40N2O5
• Molecular Mass: 412.5634
• Monoisotopic Mass: 412.29372239
• SMILES: O=C([C@H]1N(C(=O)OC(C)(C)C)C[C@H](O)C1)O.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h11-13H,1-10H2;6-7,12H,4-5H2,1-3H3,(H,13,14)/t;6-,7+/m.1/s1
• InChIKey: UBQLPPZGZHZOAO-LYZYBISQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid; dicha
• Synonyms: Dicyclohexylamine trans-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate

Database IDs

• CAS Number: 21157-12-0
• MDL Number: MFCD00076980
• PubChem SID: 180679103
• PubChem CID: 88803

CALCULATED PROPERTIES

• Acid pKa: 3.8219287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6426647
• LogD (pH = 7.4): -3.2138205
• Log P: 0.038354035
• Molar Refractivity: 54.3773 cm^3
• Polarizability: 21.618986 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%