ethyl 1-(2-aminobutanoyl)piperidine-4-carboxylate

• ChemBase ID: 268680
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: N1(C(=O)C(N)CC)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(CC)N
• InChI: InChI=1S/C12H22N2O3/c1-3-10(13)11(15)14-7-5-9(6-8-14)12(16)17-4-2/h9-10H,3-8,13H2,1-2H3
• InChIKey: NWDCZFAIOVDKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-aminobutanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-aminobutanoyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(2-aminobutanoyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD12104701
• PubChem SID: 164324590
• PubChem CID: 43649516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5240126
• LogD (pH = 7.4): -0.9143187
• Log P: 0.16003326
• Molar Refractivity: 64.5365 cm^3
• Polarizability: 25.62741 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.035

Product Information

• Purity: 95%