tert-butyl (2S)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 282450
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCNCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)17-8-4-5-11(17)12(18)16-9-6-15-7-10-16/h11,15H,4-10H2,1-3H3/t11-/m0/s1
• InChIKey: UGJSDHSOXRHIRR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl (2S)-2-[(piperazin-1-yl)carbonyl]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089569
• PubChem SID: 180667981
• PubChem CID: 50986430

CALCULATED PROPERTIES

• Acid pKa: 18.916025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9842877
• LogD (pH = 7.4): -0.27024785
• Log P: 0.2905328
• Molar Refractivity: 75.4304 cm^3
• Polarizability: 29.728222 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%