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

• ChemBase ID: 69151
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)[C@@H]1N(CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: YDBPZCVWPFMBDH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-formylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-formylpyrrolidine-1-carboxylate
• Synonyms: N-(tert-Butoxycarbonyl)-D-prolinal; (R)-(+)-1-Boc-pyrrolidine-2-carboxaldehyde; N-Boc-D-prolinal; N-(tert-Butoxycarbonyl)-D-prolinal; N-Boc-D-Prolinal; N-Boc-D-脯氨醛; N-(叔丁氧基羰基)-D-脯氨醛

Database IDs

• CAS Number: 73365-02-3
• MDL Number: MFCD01321389
• PubChem SID: 24871918; 162034880
• PubChem CID: 7009153

CALCULATED PROPERTIES

• Acid pKa: 16.77671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0274354
• LogD (pH = 7.4): 1.0274354
• Log P: 1.0274354
• Molar Refractivity: 52.134 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228 °C(lit.); 228°C
• Flash Point: >110°C(230°F)
• Density: 1.059 g/mL at 25 °C(lit.); 1.06
• Refractive Index: 1.4618; n20/D 1.461(lit.)
• Optical Rotation: [α]23/D +83°, neat; +88 (c=1 in chloroform)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H17NO3

DETAILS

Sigma Aldrich - 483788

Packaging
1, 5 g in glass bottle