3-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid

• ChemBase ID: 243814
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(N1[C@H](CCC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
• InChIKey: YERVFXLPVTWCHS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]propanoic acid
• Synonyms: 3-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD11226805
• PubChem SID: 164299724
• PubChem CID: 10824137

CALCULATED PROPERTIES

• Acid pKa: 4.58939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59964615
• LogD (pH = 7.4): -1.1758157
• Log P: 1.5595363
• Molar Refractivity: 62.4387 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): 2.393

Product Information

• Purity: 95%