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

• ChemBase ID: 68206
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N1(C[C@H](CC1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#C[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3/t8-/m1/s1
• InChIKey: VDDMCMFPUSCJNA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-cyanopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-cyanopyrrolidine-1-carboxylate
• Synonyms: (S)-1-Boc-3-Cyanopyrrolidine; (S)-1-Boc-3-cyanopyrrolidine; (S)-(+)-1-Boc-pyrrolidine-3-carbonitrile; (S)-(+)-1-Boc-3-cyanopyrrolidine

Database IDs

• CAS Number: 132945-78-9
• MDL Number: MFCD03419277
• PubChem SID: 162033938
• PubChem CID: 2756789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9327129
• LogD (pH = 7.4): 0.9327129
• Log P: 0.9327129
• Molar Refractivity: 52.2947 cm^3
• Polarizability: 20.195545 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +24.0±2.0°, c = 1 in methanol; +22 (c=1 in methanol)

Safety Information

• Storage Warning: IRRITANT; Moisture & Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43; 36/37/38
• Safety Statements: 24-26-37-60; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338

Product Information

• Purity: ≥95.5% (HPLC); 95%; 95+%; 96%
• Empirical Formula (Hill Notation): C10H16N2O2