(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(4-chloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21230
• Molecular Formular: C18H24ClNO5
• Molecular Mass: 369.83986
• Monoisotopic Mass: 369.13430055
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(C)c(c(c1)C)Cl)OC(C)(C)C
• InChI: InChI=1S/C18H24ClNO5/c1-10-6-12(7-11(2)15(10)19)24-13-8-14(16(21)22)20(9-13)17(23)25-18(3,4)5/h6-7,13-14H,8-9H2,1-5H3,(H,21,22)/t13-,14-/m0/s1
• InChIKey: PXTHGWWIUALZDX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(4-chloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(4-chloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-chloro-3,5-dimethylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687075
• PubChem SID: 160984537
• PubChem CID: 26192643

CALCULATED PROPERTIES

• Acid pKa: 3.8766046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3751402
• LogD (pH = 7.4): 0.7778721
• Log P: 4.003393
• Molar Refractivity: 93.5244 cm^3
• Polarizability: 36.58532 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false