propan-2-yl (2S)-pyrrolidine-2-carboxylate

• ChemBase ID: 276989
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(OC(C)C)[C@H]1NCCC1
• Canonical SMILES: CC(OC(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C8H15NO2/c1-6(2)11-8(10)7-4-3-5-9-7/h6-7,9H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: NAHHGJMBRWRITI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2S)-pyrrolidine-2-carboxylate
• IUPAC Traditional name: isopropyl (2S)-pyrrolidine-2-carboxylate
• Synonyms: propan-2-yl (2S)-pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD00191005
• PubChem SID: 164332899
• PubChem CID: 14178477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1141157
• LogD (pH = 7.4): 0.4939616
• Log P: 0.8221356
• Molar Refractivity: 42.0008 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%