ethyl 4-(carbamoylamino)piperidine-1-carboxylate

• ChemBase ID: 257986
• Molecular Formular: C9H17N3O3
• Molecular Mass: 215.24958
• Monoisotopic Mass: 215.12699142
• SMILES: N1(C(=O)OCC)CCC(NC(=O)N)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)N
• InChI: InChI=1S/C9H17N3O3/c1-2-15-9(14)12-5-3-7(4-6-12)11-8(10)13/h7H,2-6H2,1H3,(H3,10,11,13)
• InChIKey: WOMSIUNDBCFKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(carbamoylamino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(carbamoylamino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(aminocarbonyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09947244
• PubChem SID: 164313896
• PubChem CID: 17830258

CALCULATED PROPERTIES

• Acid pKa: 15.115746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9103583
• LogD (pH = 7.4): -0.91035825
• Log P: -0.91035825
• Molar Refractivity: 54.1338 cm^3
• Polarizability: 20.925308 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.467

Product Information

• Purity: 95%