tert-butyl 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 282433
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: C(=O)(N1CCN(C(=O)[C@H]2NCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)[C@@H]1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)17-9-7-16(8-10-17)12(18)11-5-4-6-15-11/h11,15H,4-10H2,1-3H3/t11-/m0/s1
• InChIKey: MUWOCYONAOKDIN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{[(2S)-pyrrolidin-2-yl]carbonyl}piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD18089557
• PubChem SID: 180667964
• PubChem CID: 50986445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9164343
• LogD (pH = 7.4): -2.0677013
• 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): 1.931

Product Information

• Purity: 95%