tert-butyl (2R)-2-methylpyrrolidine-1-carboxylate

• ChemBase ID: 90195
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(C(=O)OC(C)(C)C)CCC[C@H]1C
• Canonical SMILES: C[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO2/c1-8-6-5-7-11(8)9(12)13-10(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
• InChIKey: PPUYUEPZGGATCN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-methylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-methylpyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (R)-2-methylpyrrolidine-1-carboxylate; (R)-1-Boc-2-methylpyrrolidine; (R)-1-BOC-2-METHYL-PYRROLIDINE; (R)-(-)-1-Boc-2-methylpyrrolidine; (R)-2-Methylpyrrolidine, N-BOC protected; (R)-2-甲基吡咯烷-1-羧酸叔丁酯; (R)-1-Boc-2-甲基吡咯烷

Database IDs

• CAS Number: 157007-54-0
• MDL Number: MFCD09261335
• PubChem SID: 162077033
• PubChem CID: 1519407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9126871
• LogD (pH = 7.4): 1.9126871
• Log P: 1.9126871
• Molar Refractivity: 51.6483 cm^3
• Polarizability: 20.325129 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 0.96; 0.960 g/mL at 25 °C
• Refractive Index: 1.4700; n20/D 1.447
• Optical Rotation: -34 (c=1 in chloroform)

Safety Information

• Storage Warning: Corrosive/Highly Flammable; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 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
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H19NO2

DETAILS

Sigma Aldrich - 697346

Packaging
1 g in glass bottle