3-amino-N-ethylpyrrolidine-1-carboxamide hydrochloride

• ChemBase ID: 236388
• Molecular Formular: C7H16ClN3O
• Molecular Mass: 193.67444
• Monoisotopic Mass: 193.09818983
• SMILES: N1(C(=O)NCC)CC(CC1)N.Cl
• Canonical SMILES: CCNC(=O)N1CCC(C1)N.Cl
• InChI: InChI=1S/C7H15N3O.ClH/c1-2-9-7(11)10-4-3-6(8)5-10;/h6H,2-5,8H2,1H3,(H,9,11);1H
• InChIKey: KUEJDUONMUMJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethylpyrrolidine-1-carboxamide hydrochloride
• IUPAC Traditional name: 3-amino-N-ethylpyrrolidine-1-carboxamide hydrochloride
• Synonyms: 3-amino-N-ethylpyrrolidine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22369816
• PubChem SID: 164292298
• PubChem CID: 71755698

CALCULATED PROPERTIES

• Acid pKa: 15.719185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1595984
• LogD (pH = 7.4): -3.1282172
• Log P: -1.1847796
• Molar Refractivity: 43.0977 cm^3
• Polarizability: 16.778328 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.318

Product Information

• Purity: 95%