methyl (2S,4S)-4-[2-methyl-5-(propan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47545
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cc(ccc1C)C(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cc(ccc1C)C(C)C.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-10(2)12-6-5-11(3)15(7-12)20-13-8-14(17-9-13)16(18)19-4;/h5-7,10,13-14,17H,8-9H2,1-4H3;1H/t13-,14-;/m0./s1
• InChIKey: IDJONYHYVXNKRX-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-methyl-5-(propan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(5-isopropyl-2-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(5-isopropyl-2-methylphenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561403
• PubChem SID: 162052308
• PubChem CID: 56831466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9111537
• LogD (pH = 7.4): 2.9365356
• Log P: 2.993637
• Molar Refractivity: 77.6432 cm^3
• Polarizability: 30.826414 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false