tert-butyl (3S)-3-[(pyrrolidine-1-carbonyl)amino]piperidine-1-carboxylate

• ChemBase ID: 90830
• Molecular Formular: C15H27N3O3
• Molecular Mass: 297.39318
• Monoisotopic Mass: 297.20524174
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@@H](C1)NC(=O)N1CCCC1)OC(C)(C)C
• InChI: InChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)18-10-6-7-12(11-18)16-13(19)17-8-4-5-9-17/h12H,4-11H2,1-3H3,(H,16,19)/t12-/m0/s1
• InChIKey: VKTAHXZSOWMXQO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(pyrrolidine-1-carbonyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-{[(pyrrolidin-1-yl)carbonyl]amino}piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-{[(pyrrolidin-1-yl)carbonyl]amino}piperidine; (3S)-3-{[(Pyrrolidin-1-yl)carbonyl]amino}piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104848
• PubChem CID: 53256931

CALCULATED PROPERTIES

• Acid pKa: 15.298436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0973458
• LogD (pH = 7.4): 1.097346
• Log P: 1.097346
• Molar Refractivity: 80.3044 cm^3
• Polarizability: 31.183937 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful