tert-butyl 3-(propylamino)pyrrolidine-1-carboxylate

• ChemBase ID: 270804
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N1CC(CC1)NCCC)OC(C)(C)C
• Canonical SMILES: CCCNC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-5-7-13-10-6-8-14(9-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3
• InChIKey: VUTULUPDGBEPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(propylamino)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(propylamino)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(propylamino)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD06656603
• PubChem SID: 164326714
• PubChem CID: 50987929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6559584
• LogD (pH = 7.4): -0.8327985
• Log P: 1.5534434
• Molar Refractivity: 64.2521 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%