benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

• ChemBase ID: 140426
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1ccc(cc1)COC(=O)N1CCC[C@H]1C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1
• InChIKey: ZCGHEBMEQXMRQL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
• Synonyms: (S)-Benzyl 2-carbamoylpyrrolidine-1-carboxylate; Benzyloxycarbonyl-L-prolinamide; Carbobenzyloxy-L-prolinamide; Z-L-Prolinamide; 羰苄氧基-L-脯氨酰胺; 苄氧羰基-L-脯氨酰胺; Z-L-脯氨酰胺

Database IDs

• CAS Number: 34079-31-7
• MDL Number: MFCD00020830
• PubChem SID: 24884622; 162234670
• PubChem CID: 6950961

CALCULATED PROPERTIES

• Acid pKa: 15.822067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0496225
• LogD (pH = 7.4): 1.0496225
• Log P: 1.0496225
• Molar Refractivity: 65.6886 cm^3
• Polarizability: 25.619062 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 36
• 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, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: C13H16N2O3

DETAILS

Sigma Aldrich - 663220

Packaging
1, 5 g in glass bottle