tert-butyl 2-(pyrrolidin-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 265931
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(N1C(C2NCCC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC1C1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-5-7-11(15)10-6-4-8-14-10/h10-11,14H,4-9H2,1-3H3
• InChIKey: RYAKMQPZBGISAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyrrolidin-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(pyrrolidin-2-yl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-(pyrrolidin-2-yl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD15209561
• PubChem SID: 164321841
• PubChem CID: 47002546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5802557
• LogD (pH = 7.4): -1.3134682
• Log P: 1.6570402
• Molar Refractivity: 66.8353 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%