1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

• ChemBase ID: 262223
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)CC(C1)OC
• Canonical SMILES: COC1CN(C(C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
• InChIKey: COHIMMPWCAHSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-methoxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09932400
• PubChem SID: 164318133
• PubChem CID: 21251352

CALCULATED PROPERTIES

• Acid pKa: 3.8970237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9270836
• LogD (pH = 7.4): -2.5336459
• Log P: 0.6814805
• Molar Refractivity: 59.1285 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.406

Product Information

• Purity: 95%