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

• ChemBase ID: 47525
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1C(=O)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1C(=O)C)OC(C)(C)C
• InChI: InChI=1S/C18H23NO6/c1-11(20)13-7-5-6-8-15(13)24-12-9-14(16(21)22)19(10-12)17(23)25-18(2,3)4/h5-8,12,14H,9-10H2,1-4H3,(H,21,22)/t12-,14-/m0/s1
• InChIKey: XDXJUVDVINGIRX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561383
• PubChem SID: 162052288
• PubChem CID: 54775511

CALCULATED PROPERTIES

• Acid pKa: 3.596122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.031054758
• LogD (pH = 7.4): -1.4142357
• Log P: 1.9301531
• Molar Refractivity: 89.04 cm^3
• Polarizability: 34.922016 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false