3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}propanoic acid

• ChemBase ID: 241582
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(N1CC(CC1)CCC(=O)O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-6-9(8-13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: MBHLTXJJVQMUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]propanoic acid
• Synonyms: 3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}propanoic acid; 3-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)propanoic acid

Database IDs

• CAS Number: 885271-17-0
• MDL Number: MFCD08234795
• PubChem SID: 164297492
• PubChem CID: 57346003

CALCULATED PROPERTIES

• Acid pKa: 3.9738185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.104653545
• LogD (pH = 7.4): -1.7439137
• Log P: 1.4299804
• Molar Refractivity: 62.5685 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%; 97%