2-[(2S,4R)-4-(benzyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 157812
• Molecular Formular: C30H48N2O5
• Molecular Mass: 516.71252
• Monoisotopic Mass: 516.35632265
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1CC(=O)O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)C[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H25NO5.C12H23N/c1-18(2,3)24-17(22)19-11-15(9-14(19)10-16(20)21)23-12-13-7-5-4-6-8-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,14-15H,9-12H2,1-3H3,(H,20,21);11-13H,1-10H2/t14-,15+;/m0./s1
• InChIKey: GBYMJEWNEXHWOX-LDXVYITESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4R)-4-(benzyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: [(2S,4R)-4-(benzyloxy)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid; dicha
• Synonyms: (2S,4R)-1-Boc-4-benzyloxy-pyrrolidine-2-acetic acid (dicyclohexylammonium) salt; Boc-O-benzyl-L-β-homohydroxyproline (dicyclohexylammonium) salt; Boc-β-Homohyp(Bzl)-OH (dicyclohexylammonium) salt; (2S,4R)-1-Boc-4-苄氧基-吡咯烷-2-乙酸 二环己基铵盐; Boc-O-苄基-L-β-高羟脯氨酸 二环己基铵盐; Boc-β-Homohyp(Bzl)-OH 二环己基铵盐

Database IDs

• MDL Number: MFCD01862855
• PubChem SID: 24845549; 162251949
• PubChem CID: 16211052

CALCULATED PROPERTIES

• Acid pKa: 4.3285837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2929388
• LogD (pH = 7.4): -0.45122194
• Log P: 2.4907773
• Molar Refractivity: 88.3654 cm^3
• Polarizability: 34.834476 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C18H25NO5 · C12H23N