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

• ChemBase ID: 90812
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NC(C)C)CCC1
• Canonical SMILES: CC(N[C@H]1CCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)14-11-7-6-8-15(9-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
• InChIKey: LFTQRMKZAXONPV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(propan-2-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(isopropylamino)piperidine-1-carboxylate
• Synonyms: (3S)-3-[(Prop-2-yl)amino]piperidine, N1-BOC protected; tert-Butyl (3S)-3-[(prop-2-yl)amino]piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-[(prop-2-yl)amino]piperidine; (3S)-3-(Isopropylamino)piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104852
• PubChem CID: 53256910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.248095
• LogD (pH = 7.4): -0.4654927
• Log P: 1.9648587
• Molar Refractivity: 68.7915 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful