3-ethyl-1-[(4S)-4-methoxypyrrolidin-3-yl]urea hydrochloride

• ChemBase ID: 273453
• Molecular Formular: C8H18ClN3O2
• Molecular Mass: 223.70042
• Monoisotopic Mass: 223.10875451
• SMILES: C(=O)(NC1[C@H](CNC1)OC)NCC.Cl
• Canonical SMILES: CCNC(=O)NC1CNC[C@@H]1OC.Cl
• InChI: InChI=1S/C8H17N3O2.ClH/c1-3-10-8(12)11-6-4-9-5-7(6)13-2;/h6-7,9H,3-5H2,1-2H3,(H2,10,11,12);1H/t6?,7-;/m0./s1
• InChIKey: DCBBSALQMAVJMY-JWOPXBRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[(4S)-4-methoxypyrrolidin-3-yl]urea hydrochloride
• IUPAC Traditional name: 3-ethyl-1-[(4S)-4-methoxypyrrolidin-3-yl]urea hydrochloride
• Synonyms: 3-ethyl-1-[(4S)-4-methoxypyrrolidin-3-yl]urea hydrochloride

Database IDs

• MDL Number: MFCD18483346
• PubChem SID: 164329363
• PubChem CID: 54592843

CALCULATED PROPERTIES

• Acid pKa: 15.134573
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.2077713
• LogD (pH = 7.4): -3.181163
• Log P: -1.0230435
• Molar Refractivity: 48.8239 cm^3
• Polarizability: 19.335766 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%