tert-butyl 4-(propylamino)piperidine-1-carboxylate

• ChemBase ID: 77821
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: N1(CCC(CC1)NCCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCCNC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-5-8-14-11-6-9-15(10-7-11)12(16)17-13(2,3)4/h11,14H,5-10H2,1-4H3
• InChIKey: ANTLLZTXAVHLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(propylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(propylamino)piperidine-1-carboxylate
• Synonyms: 4-(Prop-1-ylamino)piperidine, N1-BOC protected; tert-butyl 4-(propylamino)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD07367771
• PubChem SID: 162104334
• PubChem CID: 22458258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6226827
• LogD (pH = 7.4): -1.30797
• Log P: 1.6134031
• Molar Refractivity: 69.1175 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%