1-[(tert-butoxy)carbonyl]-3-(2-methoxyethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 235652
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)O)CCOC
• Canonical SMILES: COCCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-5-13(9-14,10(15)16)6-8-18-4/h5-9H2,1-4H3,(H,15,16)
• InChIKey: DYIZKQLXHNPXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-(2-methoxyethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-(2-methoxyethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-3-(2-methoxyethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19022294
• PubChem SID: 164291562
• PubChem CID: 63140991

CALCULATED PROPERTIES

• Acid pKa: 4.38694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06185126
• LogD (pH = 7.4): -1.816241
• Log P: 1.0817949
• Molar Refractivity: 69.0973 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%