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

• ChemBase ID: 103067
• Molecular Formular: C22H40N2O5
• Molecular Mass: 412.5634
• Monoisotopic Mass: 412.29372239
• SMILES: CC(C)(C)OC(=O)N1CC(O)C[C@H]1C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC1CN([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.0/s1
• InChIKey: UBQLPPZGZHZOAO-IOKFPZHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid; dicha
• Synonyms: N-α-t-BOC-L-HYDROXYPROLINE

Database IDs

• CAS Number: 21157-12-0
• PubChem SID: 162090264
• PubChem CID: 71299674

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

DETAILS

MP Biomedicals - 02150497

Dicyclohexylammonium Salt