5-tert-butyl-2-methyl-1-[3-(morpholin-4-yl)propyl]-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 77727
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: n1(CCCN2CCOCC2)c(cc(c1C)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1cc(n(c1C)CCCN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C17H28N2O3/c1-13-14(16(20)21)12-15(17(2,3)4)19(13)7-5-6-18-8-10-22-11-9-18/h12H,5-11H2,1-4H3,(H,20,21)
• InChIKey: CZNIFSBECUXHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methyl-1-[3-(morpholin-4-yl)propyl]-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-methyl-1-[3-(morpholin-4-yl)propyl]pyrrole-3-carboxylic acid
• Synonyms: 5-tert-Butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD01567230
• PubChem SID: 162042596
• PubChem CID: 2735680

CALCULATED PROPERTIES

• Acid pKa: 3.2269552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26129156
• LogD (pH = 7.4): -0.44190437
• Log P: -0.26323268
• Molar Refractivity: 88.6218 cm^3
• Polarizability: 33.72228 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210(dec.)°C

Safety Information

• Storage Warning: Irritant