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

• ChemBase ID: 308602
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: C(=O)(N1CC(N2CCNCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)N1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O2/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
• InChIKey: HCNFKJFDUHUDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(1-piperazinyl)-1-pyrrolidinecarboxylate

Database IDs

• CAS Number: 867265-71-2
• MDL Number: MFCD12407008

CALCULATED PROPERTIES

• Polar Surface Area: 44.81 Å^2
• 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