methyl (2S,4S)-4-[4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47564
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(CC)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(CC)(C)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-5-17(2,3)12-6-8-13(9-7-12)21-14-10-15(18-11-14)16(19)20-4;/h6-9,14-15,18H,5,10-11H2,1-4H3;1H/t14-,15-;/m0./s1
• InChIKey: LDWAZKMUDIGOGN-YYLIZZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[4-(tert-pentyl)phenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561421
• PubChem SID: 162052327
• PubChem CID: 56831486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.146279
• LogD (pH = 7.4): 3.1682591
• Log P: 3.2248316
• Molar Refractivity: 81.6781 cm^3
• Polarizability: 32.742977 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false