tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate

• ChemBase ID: 140916
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-8(14)12-9-5-6-13(7-9)10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
• InChIKey: SLFZPSKIMUPQSR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-(acetylamino)-1-pyrrolidinecarboxylate; (S)-(-)-1-Boc-3-acetamidopyrrolidine; (3S)-3-(乙酰氨基)-1-吡咯烷羧酸叔丁酯; (S)-(-)-1-Boc-3-乙酰氨基吡咯烷

Database IDs

• CAS Number: 114636-37-2
• MDL Number: MFCD08704350
• PubChem SID: 162235154; 24884711
• PubChem CID: 14041208

CALCULATED PROPERTIES

• Acid pKa: 15.744717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.060378827
• LogD (pH = 7.4): 0.06037924
• Log P: 0.060379248
• Molar Refractivity: 59.6487 cm^3
• Polarizability: 23.418682 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C
• Optical Rotation: [α]20/D -18°, c = 3.5 in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H20N2O3

DETAILS

Sigma Aldrich - 665088

Packaging
1, 5 g in glass bottle