1-tert-butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52598
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C1(=O)C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h8H,5-6H2,1-4H3/t8-/m0/s1
• InChIKey: UPBHYYJZVWZCOZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: N-Boc-4-oxo-L-proline methyl ester; (2S)-4-Oxo-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid methyl ester; 1-tert-Butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate; tert-Butyl (2S)-2-(methoxycarbonyl)-4-oxopyrrolidine-1-carboxylate; N-Boc-4-oxo-L-proline methyl ester; Boc-4-Oxo-Pro-OMe; (S)-4-Oxopyrrolidine-1,2-dicarboxylic acid 1-tert-butyl 2-methyl diester; (2S)-2-(甲氧羰基)-4-氧代吡咯烷-1-羧酸叔丁酯; (2S)-4-氧代-1-(叔丁氧基羰基)吡咯烷-2-羧酸甲酯; 1-叔丁基 2-甲基 (2S)-4-氧代吡咯烷-1,2-二羧酸酯; N-Boc-4-氧代-L-脯氨酸甲酯; N-Boc-4-氧-L-脯氨酸甲酯

Database IDs

• CAS Number: 102195-80-2
• MDL Number: MFCD01861778
• PubChem SID: 162057361
• PubChem CID: 10988485

CALCULATED PROPERTIES

• Acid pKa: 15.292324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6720988
• LogD (pH = 7.4): 0.6720988
• Log P: 0.6720988
• Molar Refractivity: 58.0635 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

• Melting Point: 35-40°C; 42-46 °C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D +14.0°, c = 1 in chloroform

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-41
• Safety Statements: 26-36/37-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H17NO5

DETAILS

Sigma Aldrich - 702498

Packaging
1 g in glass bottle