(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 47509
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1OC)CC=C
• Canonical SMILES: C=CCc1ccc(c(c1)OC)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H27NO6/c1-6-7-13-8-9-16(17(10-13)25-5)26-14-11-15(18(22)23)21(12-14)19(24)27-20(2,3)4/h6,8-10,14-15H,1,7,11-12H2,2-5H3,(H,22,23)/t14-,15-/m0/s1
• InChIKey: RUQKAZRNIBABNR-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-(4-Allyl-2-methoxyphenoxy)-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD13561367
• PubChem SID: 162052272
• PubChem CID: 56831419

CALCULATED PROPERTIES

• Acid pKa: 3.550583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3704098
• LogD (pH = 7.4): -0.046248056
• Log P: 3.313405
• Molar Refractivity: 99.3877 cm^3
• Polarizability: 38.94947 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false