3-methyl-5-{1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl}-1,2-oxazole hydrochloride

• ChemBase ID: 242214
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: N1(C(=O)[C@H]2NCCC2)C(c2onc(c2)C)CCC1.Cl
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C13H19N3O2.ClH/c1-9-8-12(18-15-9)11-5-3-7-16(11)13(17)10-4-2-6-14-10;/h8,10-11,14H,2-7H2,1H3;1H/t10-,11?;/m0./s1
• InChIKey: ZFZPMWISIKDKRA-JMFXEUCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl}-1,2-oxazole hydrochloride
• IUPAC Traditional name: 3-methyl-5-{1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl}-1,2-oxazole hydrochloride
• Synonyms: 3-methyl-5-{1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl}-1,2-oxazole hydrochloride

Database IDs

• MDL Number: MFCD22566001
• PubChem SID: 164298124
• PubChem CID: 71756962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0576773
• LogD (pH = 7.4): -2.2082148
• Log P: 0.14922245
• Molar Refractivity: 67.4147 cm^3
• Polarizability: 25.946707 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%