methyl (2S,4S)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21337
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(C(C)(C)C)cc2)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23NO3/c1-16(2,3)11-5-7-12(8-6-11)20-13-9-14(17-10-13)15(18)19-4/h5-8,13-14,17H,9-10H2,1-4H3/t13-,14-/m0/s1
• InChIKey: MIFXPSCQMOGEAS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-[4-(tert-butyl)phenoxy]-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688201
• PubChem SID: 160984644
• PubChem CID: 26192785

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7236466
• Log P: 2.780263
• Molar Refractivity: 77.0771 cm^3
• Polarizability: 30.901482 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7013843

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false