ethyl (2R)-1-benzylpyrrolidine-2-carboxylate

• ChemBase ID: 151202
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: CCOC(=O)[C@H]1CCCN1Cc1ccccc1
• Canonical SMILES: CCOC(=O)[C@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m1/s1
• InChIKey: FLASAKCDOWUBQX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-1-benzylpyrrolidine-2-carboxylate
• IUPAC Traditional name: ethyl (2R)-1-benzylpyrrolidine-2-carboxylate
• Synonyms: N-Benzyl-D-proline ethyl ester; N-苄基-D-脯氨酸乙酯

Database IDs

• CAS Number: 172478-10-3
• MDL Number: MFCD00134579
• Beilstein Number: 7412901
• PubChem SID: 24863892; 162245359
• PubChem CID: 688176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.768331
• LogD (pH = 7.4): 2.28296
• Log P: 2.5130816
• Molar Refractivity: 67.4893 cm^3
• Polarizability: 26.621664 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.046 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)
• Optical Rotation: [α]20/D +62°, neat

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: 98%
• Empirical Formula (Hill Notation): C14H19NO2

DETAILS

Sigma Aldrich - 382396

Packaging
1 g in glass bottle