(2S)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 69372
• Molecular Formular: C10H15NO5
• Molecular Mass: 229.2298
• Monoisotopic Mass: 229.09502259
• SMILES: C(=O)([C@H]1N(CC(=O)C1)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m0/s1
• InChIKey: CKYGSXRXTIKGAJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
• Synonyms: (S)-4-Oxopyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester; (2S)-1-tert-butyl hydrogen 4-oxopyrrolidine-1,2-dicarboxylate; Boc-L-Pro(4-oxo); (S)-N-Boc-4-oxopyrrolidine-2-carboxylic acid; N-Boc-4-oxo-L-proline; N-Boc-4-Oxo-L-proline; N-Boc-4-氧代-脯氨酸; (S)-1-叔丁氧羰基-4-氧代吡咯烷-2-甲酸; N-Boc-4-氧代-L-脯氨酸

Database IDs

• CAS Number: 84348-37-8
• MDL Number: MFCD01860669
• PubChem SID: 162035098; 24885625
• PubChem CID: 11593804

CALCULATED PROPERTIES

• Acid pKa: 3.6930506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2793157
• LogD (pH = 7.4): -2.7820551
• Log P: 0.52620476
• Molar Refractivity: 53.2944 cm^3
• Polarizability: 21.086216 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.); ca 160°C dec.
• Optical Rotation: [α]22/D +19.0 to +23.0°, c = 0.5 in acetone

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H15NO5

DETAILS

Sigma Aldrich - 681202

Packaging
500 mg in glass bottle