methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 272353
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(C(=O)C23CC4CC(C2)CC(C3)C4)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C17H25NO4/c1-22-15(20)14-5-13(19)9-18(14)16(21)17-6-10-2-11(7-17)4-12(3-10)8-17/h10-14,19H,2-9H2,1H3/t10?,11?,12?,13-,14+,17?/m1/s1
• InChIKey: XZQPYCYGHNQRTE-BBFKJOKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-[(adamantan-1-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD18380659
• PubChem SID: 164328263
• PubChem CID: 8083123

CALCULATED PROPERTIES

• Acid pKa: 14.794685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1141096
• LogD (pH = 7.4): 1.1141192
• Log P: 1.1141193
• Molar Refractivity: 79.4618 cm^3
• Polarizability: 31.765562 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%