N-(cyclopropylmethyl)azetidine-3-carboxamide; trifluoroacetic acid

• ChemBase ID: 62271
• Molecular Formular: C10H15F3N2O3
• Molecular Mass: 268.2329096
• Monoisotopic Mass: 268.10347701
• SMILES: C(=O)(C1CNC1)NCC1CC1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(C1CNC1)NCC1CC1
• InChI: InChI=1S/C8H14N2O.C2HF3O2/c11-8(7-4-9-5-7)10-3-6-1-2-6;3-2(4,5)1(6)7/h6-7,9H,1-5H2,(H,10,11);(H,6,7)
• InChIKey: YLHOWBBRQAGLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)azetidine-3-carboxamide; trifluoroacetic acid
• IUPAC Traditional name: N-(cyclopropylmethyl)azetidine-3-carboxamide; trifluoroacetic acid
• Synonyms: Azetidine-3-carboxylic acid cyclopropylmethyl-amide trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD16621943
• PubChem SID: 162028010
• PubChem CID: 71298631

CALCULATED PROPERTIES

• Acid pKa: 15.949771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6548538
• LogD (pH = 7.4): -2.4762123
• Log P: -0.49977952
• Molar Refractivity: 42.2262 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false