tert-butyl 3-cyclopropylpiperazine-1-carboxylate

• ChemBase ID: 806043
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)C1CC1
• Canonical SMILES: O=C(N1CCNC(C1)C1CC1)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-13-10(8-14)9-4-5-9/h9-10,13H,4-8H2,1-3H3
• InChIKey: HHEGEBMPXPIGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyclopropylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyclopropylpiperazine-1-carboxylate
• Synonyms: 3-CYCLOPROPYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886779-85-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0861522
• LogD (pH = 7.4): 0.6482153
• Log P: 1.3947306
• Molar Refractivity: 62.0561 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%