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

• ChemBase ID: 47456
• Molecular Formular: C20H32ClNO3
• Molecular Mass: 369.92598
• Monoisotopic Mass: 369.20707157
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C(C)(C)C)C(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1C(C)(C)C)C(C)(C)C.Cl
• InChI: InChI=1S/C20H31NO3.ClH/c1-19(2,3)13-8-9-17(15(10-13)20(4,5)6)24-14-11-16(21-12-14)18(22)23-7;/h8-10,14,16,21H,11-12H2,1-7H3;1H/t14-,16-;/m0./s1
• InChIKey: IDCUVUOZCRSFCF-DMLYUBSXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561314
• PubChem SID: 162052219
• PubChem CID: 56831339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2422662
• LogD (pH = 7.4): 4.2681403
• Log P: 4.3253193
• Molar Refractivity: 95.743 cm^3
• Polarizability: 38.191586 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