tert-butyl (3S)-3-{[(propan-2-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase ID: 90825
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NC(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)N[C@H]1CCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H27N3O3/c1-10(2)15-12(18)16-11-7-6-8-17(9-11)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16,18)/t11-/m0/s1
• InChIKey: KBDQJHDMEMEMKM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-{[(propan-2-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(isopropylcarbamoyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-{[(prop-2-yl)carbamoyl]amino}piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-{[(prop-2-yl)carbamoyl]amino}piperidine; 1-[(3S)-1-(tert-Butoxycarbonyl)piperidin-3-yl]-3-(prop-2-yl)urea; tert-Butyl (3S)-3-{[(isopropyl)carbamoyl]amino}piperidine-1-carboxylate

Database IDs

• PubChem SID: 162104840
• PubChem CID: 53256926

CALCULATED PROPERTIES

• Acid pKa: 15.159785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2412553
• LogD (pH = 7.4): 1.2412554
• Log P: 1.2412554
• Molar Refractivity: 77.0341 cm^3
• Polarizability: 30.067987 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful