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

• ChemBase ID: 21338
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(C(CC(C)(C)C)(C)C)cc2)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C20H31NO3/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/t16-,17-/m0/s1
• InChIKey: NTFFOXBDBQOQIA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688407
• PubChem SID: 160984645
• PubChem CID: 26192787

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