3-(propan-2-yl)-1-(pyrrolidin-3-yl)urea

• ChemBase ID: 271562
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: C(=O)(NC1CCNC1)NC(C)C
• Canonical SMILES: CC(NC(=O)NC1CNCC1)C
• InChI: InChI=1S/C8H17N3O/c1-6(2)10-8(12)11-7-3-4-9-5-7/h6-7,9H,3-5H2,1-2H3,(H2,10,11,12)
• InChIKey: UBASIRUCHLTMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1-(pyrrolidin-3-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-(pyrrolidin-3-yl)urea
• Synonyms: 3-(propan-2-yl)-1-(pyrrolidin-3-yl)urea

Database IDs

• MDL Number: MFCD12086031
• PubChem SID: 164327472
• PubChem CID: 43604170

CALCULATED PROPERTIES

• Acid pKa: 15.390614
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.7921128
• LogD (pH = 7.4): -3.369847
• Log P: -0.5593003
• Molar Refractivity: 47.3944 cm^3
• Polarizability: 18.61435 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.251

Product Information

• Purity: 95%