1-tert-butyl 3-ethyl (3R)-pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 299585
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: CCOC(=O)[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
• InChIKey: PKDQVUYUWUHNMG-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl (3R)-pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl (3R)-pyrrolidine-1,3-dicarboxylate
• Synonyms: (R)-1-Boc-pyrrolidine-3-carboxylic acid ethyl ester; Ethyl (R)-1-Boc-pyrrolidine-3-carboxylate; N-Boc-D-beta-proline ethyl ester

Database IDs

• CAS Number: 1314419-65-2
• MDL Number: MFCD19442798
• PubChem SID: 180685116
• PubChem CID: 1515160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3774661
• LogD (pH = 7.4): 1.3774661
• Log P: 1.3774661
• Molar Refractivity: 62.8331 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 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: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%