methyl (2S,4S)-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47510
• Molecular Formular: C16H22ClNO4
• Molecular Mass: 327.80318
• Monoisotopic Mass: 327.12373587
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1OC)CC=C
• Canonical SMILES: C=CCc1ccc(c(c1)OC)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C16H21NO4.ClH/c1-4-5-11-6-7-14(15(8-11)19-2)21-12-9-13(17-10-12)16(18)20-3;/h4,6-8,12-13,17H,1,5,9-10H2,2-3H3;1H/t12-,13-;/m0./s1
• InChIKey: BVAFHLCOLSJPOW-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(4-allyl-2-methoxyphenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561368
• PubChem SID: 162052273
• PubChem CID: 56831420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1352704
• LogD (pH = 7.4): 2.124402
• Log P: 2.1761062
• Molar Refractivity: 79.1617 cm^3
• Polarizability: 31.419754 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false