methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47540
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1C(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1C(C)(C)C.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-16(2,3)12-7-5-6-8-14(12)20-11-9-13(17-10-11)15(18)19-4;/h5-8,11,13,17H,9-10H2,1-4H3;1H/t11-,13-;/m0./s1
• InChIKey: RFJBEJFVPDARBV-JZKFLRDJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561398
• PubChem SID: 162052303
• PubChem CID: 56831459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7043823
• LogD (pH = 7.4): 2.7240477
• Log P: 2.780263
• Molar Refractivity: 77.0771 cm^3
• Polarizability: 30.903034 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