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

• ChemBase ID: 47563
• Molecular Formular: C20H32ClNO3
• Molecular Mass: 369.92598
• Monoisotopic Mass: 369.20707157
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(CC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C20H31NO3.ClH/c1-19(2,3)13-20(4,5)14-7-9-15(10-8-14)24-16-11-17(21-12-16)18(22)23-6;/h7-10,16-17,21H,11-13H2,1-6H3;1H/t16-,17-;/m0./s1
• InChIKey: QRZXGLMYJCDYDR-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[4-(1,1,3,3-tetramethylbutyl)-phenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561420
• PubChem SID: 162052326
• PubChem CID: 56831485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.178012
• LogD (pH = 7.4): 4.1999073
• Log P: 4.2564664
• Molar Refractivity: 95.3028 cm^3
• Polarizability: 38.270756 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false