ethyl 4-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 60285
• Molecular Formular: C16H29N3O4
• Molecular Mass: 327.41916
• Monoisotopic Mass: 327.21580642
• SMILES: N1(CC(CC1)N1CCN(CC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29N3O4/c1-5-22-14(20)18-10-8-17(9-11-18)13-6-7-19(12-13)15(21)23-16(2,3)4/h13H,5-12H2,1-4H3
• InChIKey: OMIUGTADIICGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
• Synonyms: Ethyl 4-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]-piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD19103334
• PubChem SID: 162026026
• PubChem CID: 53216206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26535028
• LogD (pH = 7.4): 1.0758523
• Log P: 1.1072739
• Molar Refractivity: 86.9677 cm^3
• Polarizability: 34.118454 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false