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

• ChemBase ID: 21222
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)C)OC(C)(C)C
• InChI: InChI=1S/C18H25NO5/c1-11-6-7-13(8-12(11)2)23-14-9-15(16(20)21)19(10-14)17(22)24-18(3,4)5/h6-8,14-15H,9-10H2,1-5H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: AGTFPYNQDZAZRA-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687102
• PubChem SID: 160984529
• PubChem CID: 26192627

CALCULATED PROPERTIES

• Molar Refractivity: 88.7196 cm^3
• Polarizability: 34.674145 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.810044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7068534
• LogD (pH = 7.4): 0.14160733
• Log P: 3.3993485

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false