tert-butyl 4-[(propan-2-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 77822
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: N1(CCC(CC1)NC(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)14-11-6-8-15(9-7-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3
• InChIKey: GVPSIFSYYZXVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(propan-2-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(isopropylamino)piperidine-1-carboxylate
• Synonyms: 4-(Isopropylamino)piperidine, N1-BOC protected; tert-butyl 4-(propan-2-ylamino)piperidine-1-carboxylate; tert-butyl 4-(isopropylamino)piperidine-1-carboxylate

Database IDs

• CAS Number: 534595-51-2
• MDL Number: MFCD07367732
• PubChem SID: 162103899
• PubChem CID: 20801236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7278434
• LogD (pH = 7.4): -1.3846632
• Log P: 1.5074557
• Molar Refractivity: 69.0123 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.865

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 96%