benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 146894
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1ccc(cc1)COC(=O)N1CCC[C@H]1C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCCC1)OCc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c20-16(18-10-4-5-11-18)15-9-6-12-19(15)17(21)22-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2/t15-/m0/s1
• InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
• Synonyms: Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate; (S)-(-)-2-(1-吡咯烷基羰基)-1-吡咯烷羧酸苄酯

Database IDs

• CAS Number: 50888-84-1
• MDL Number: MFCD00799477
• PubChem SID: 24869971; 162241086
• PubChem CID: 688304

CALCULATED PROPERTIES

• Acid pKa: 18.942001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9027721
• LogD (pH = 7.4): 1.9027721
• Log P: 1.9027721
• Molar Refractivity: 83.023 cm^3
• Polarizability: 32.242702 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)
• Optical Rotation: [α]24/D -14°, c = 1.6 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H22N2O3

DETAILS

Sigma Aldrich - 462403

Packaging
5 g in glass bottle