1-tert-butyl 2-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 69283
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C(=O)([C@H]1N(C(=O)CC1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1
• InChIKey: FNTAOUUEQHKLIU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: N-Boc-(S)-2-pyrrolidone-5-carboxylic acid methyl ester; Boc-L-pyroglutamic acid methyl ester; Methyl (S)-Boc-2-pyrrolidone-5-carboxylate; Methyl Boc-L-pyroglutamate; Methyl (S)-Boc-5-pyrrolidone-2-carboxylate; Boc-L-Pyroglutamic acid methyl ester; 1-tert-Butyl 2-Methyl (2S)-5-Oxopyrrolidine-1,2-dicarboxylate; Methyl (2S)-1-(tert-butoxycarbonyl)pyroglutamate

Database IDs

• CAS Number: 108963-96-8
• MDL Number: MFCD06809720
• PubChem SID: 162035010
• PubChem CID: 10868485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9180834
• LogD (pH = 7.4): 0.9180834
• Log P: 0.9180834
• Molar Refractivity: 57.852 cm^3
• Polarizability: 23.137419 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 68-72 °C
• Optical Rotation: [α]22/D -32.0°, c = 0.5 in chloroform

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-43-50
• Safety Statements: 26-36/37-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H17NO5

DETAILS

Sigma Aldrich - 738182

Packaging
1 g in glass bottle