1-[(tert-butoxy)carbonyl]-3-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 269980
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)O)C
• Canonical SMILES: O=C(N1CCC(C1)(C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-6-5-11(4,7-12)8(13)14/h5-7H2,1-4H3,(H,13,14)
• InChIKey: DTLBJDMWGRKALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15071411
• PubChem SID: 164325890
• PubChem CID: 53255455

CALCULATED PROPERTIES

• Acid pKa: 4.415679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31364405
• LogD (pH = 7.4): -1.4450876
• Log P: 1.4307784
• Molar Refractivity: 57.8164 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%