(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21269
• Molecular Formular: C20H29NO6
• Molecular Mass: 379.44736
• Monoisotopic Mass: 379.19948765
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)CCC)OC
• Canonical SMILES: CCCc1ccc(c(c1)OC)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H29NO6/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/h8-10,14-15H,6-7,11-12H2,1-5H3,(H,22,23)/t14-,15-/m0/s1
• InChIKey: DNBSJHFXVAOLNH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2-methoxy-4-propylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687127
• PubChem SID: 160984576
• PubChem CID: 26192715

CALCULATED PROPERTIES

• Acid pKa: 3.5843742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7069651
• LogD (pH = 7.4): 0.2689644
• Log P: 3.617393
• Molar Refractivity: 99.3436 cm^3
• Polarizability: 39.123684 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