methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47440
• Molecular Formular: C19H21BrClNO3
• Molecular Mass: 426.73194
• Monoisotopic Mass: 425.03933322
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)Cc1ccccc1.Cl
• InChI: InChI=1S/C19H20BrNO3.ClH/c1-23-19(22)17-11-15(12-21-17)24-18-8-7-14(10-16(18)20)9-13-5-3-2-4-6-13;/h2-8,10,15,17,21H,9,11-12H2,1H3;1H/t15-,17-;/m0./s1
• InChIKey: PZGYBUHFYIIODJ-NBLXOJGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561298
• PubChem SID: 162052203
• PubChem CID: 56831315

CALCULATED PROPERTIES

• Molar Refractivity: 95.7712 cm^3
• Polarizability: 37.7084 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.049354
• LogD (pH = 7.4): 4.0433545
• Log P: 4.095753

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false