(2R)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 142704
• Molecular Formular: C10H15NO5
• Molecular Mass: 229.2298
• Monoisotopic Mass: 229.09502259
• SMILES: CC(C)(C)OC(=O)N1[C@H](CCC1=O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)/t6-/m1/s1
• InChIKey: MJLQPFJGZTYCMH-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-(tert-butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid
• Synonyms: (R)-Boc-5-oxopyrrolidine-2-carboxylic acid; BOC-D-PYR-OH; (+)-1-Boc-D-pyroglutamic acid; (R)-(+)-1-Boc-5-oxopyrrolidine-2-carboxylic acid; N-Boc-5-oxo-D-proline; (+)-1-Boc-D-焦谷氨酸; (R)-Boc-5-氧代吡咯烷-2-羧酸

Database IDs

• CAS Number: 160347-90-0
• MDL Number: MFCD08458561
• PubChem SID: 162236930
• PubChem CID: 18645552

CALCULATED PROPERTIES

• Acid pKa: 3.6920884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0342605
• LogD (pH = 7.4): -2.5364542
• Log P: 0.7721894
• Molar Refractivity: 53.0829 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: 111-116 °C (dec.); 111-116°C
• Optical Rotation: [α]22/D +35°, c = 1 in chloroform; +35 (c=1 in chloroform)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H15NO5

DETAILS

Sigma Aldrich - 700142

Packaging
1, 5 g in glass bottle