4-(acetyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 297408
• Molecular Formular: C12H19NO6
• Molecular Mass: 273.28236
• Monoisotopic Mass: 273.12123733
• SMILES: CC(=O)OC1CN(CC1C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)OC1CN(CC1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO6/c1-7(14)18-9-6-13(5-8(9)10(15)16)11(17)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)
• InChIKey: OHQXZMNJROMWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-(acetyloxy)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid; Pyrrolidine-1,3,4-tricarboxylic acid 1-tert-butyl 3-methyl diester; 1-Boc-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid; 1-Boc-4-(甲氧基羰基)吡咯烷羧酸

Database IDs

• CAS Number: 1210863-93-6
• MDL Number: MFCD07781134
• PubChem SID: 180682939
• PubChem CID: 45925717

CALCULATED PROPERTIES

• Acid pKa: 4.1100507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0072609
• LogD (pH = 7.4): -2.6957006
• Log P: 0.3968933
• Molar Refractivity: 63.6744 cm^3
• Polarizability: 25.476274 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%