tert-butyl (3S)-3-[(morpholine-4-carbonyl)amino]piperidine-1-carboxylate

• ChemBase ID: 90832
• Molecular Formular: C15H27N3O4
• Molecular Mass: 313.39258
• Monoisotopic Mass: 313.20015636
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@@H](C1)NC(=O)N1CCOCC1)OC(C)(C)C
• InChI: InChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-6-4-5-12(11-18)16-13(19)17-7-9-21-10-8-17/h12H,4-11H2,1-3H3,(H,16,19)/t12-/m0/s1
• InChIKey: ZQHZKNDDTPUHRE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(morpholine-4-carbonyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(morpholine-4-carbonylamino)piperidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-{[(morpholin-4-yl)carbonyl]amino}piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-{[(morpholin-4-yl)carbonyl]amino}piperidine; (3S)-3-{[(Morpholin-4-yl)carbonyl]amino}piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104849
• PubChem CID: 53256934

CALCULATED PROPERTIES

• Acid pKa: 15.164416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47304797
• LogD (pH = 7.4): 0.47304806
• Log P: 0.47304806
• Molar Refractivity: 81.8379 cm^3
• Polarizability: 31.91298 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful