methyl (2S,4S)-4-(3-bromophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 21307
• Molecular Formular: C12H15BrClNO3
• Molecular Mass: 336.6094
• Monoisotopic Mass: 334.99238303
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(Br)ccc2)C1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)Br.Cl
• InChI: InChI=1S/C12H14BrNO3.ClH/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9;/h2-5,10-11,14H,6-7H2,1H3;1H/t10-,11-;/m0./s1
• InChIKey: MKGDQEBIPAKLFD-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(3-bromophenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(3-bromophenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(3-bromophenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD11100514
• PubChem SID: 160984614
• PubChem CID: 46735768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94211245
• LogD (pH = 7.4): 1.9495894
• Log P: 2.0039592
• Molar Refractivity: 66.034 cm^3
• Polarizability: 26.471716 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false