1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 16219
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1C(CN(C1)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(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
• InChIKey: PKDQVUYUWUHNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate
• Synonyms: Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester; Ethyl 1-Boc-3-pyrrolidinecarboxylate; Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester; (±)-1-Boc-pyrrolidine-3-carboxylic acid ethyl ester; Ethyl (±)-1-Boc-pyrrolidine-3-carboxylate; N-Boc-DL-beta-proline ethyl ester

Database IDs

• CAS Number: 1158751-03-1; 170844-49-2
• MDL Number: MFCD03791256
• PubChem SID: 160979526
• PubChem CID: 4192972

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

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H21NO4

DETAILS

Sigma Aldrich - ADE000025

Other Notes
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