tert-butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate dihydrochloride

• ChemBase ID: 55751
• Molecular Formular: C13H27Cl2N3O2
• Molecular Mass: 328.27838
• Monoisotopic Mass: 327.14803248
• SMILES: N1(CC(CC1)N1CCNCC1)C(=O)OC(C)(C)C.Cl.Cl
• Canonical SMILES: O=C(N1CCC(C1)N1CCNCC1)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C13H25N3O2.2ClH/c1-13(2,3)18-12(17)16-7-4-11(10-16)15-8-5-14-6-9-15;;/h11,14H,4-10H2,1-3H3;2*1H
• InChIKey: NSEJSVDQFNSBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate dihydrochloride
• IUPAC Traditional name: tert-butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate dihydrochloride
• Synonyms: tert-Butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD19103332
• PubChem SID: 162060514
• PubChem CID: 56773737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6284556
• LogD (pH = 7.4): -1.3043158
• Log P: 0.5212326
• Molar Refractivity: 71.0296 cm^3
• Polarizability: 28.173874 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false