tert-butyl N-[2-(1H-pyrrol-1-yl)ethyl]carbamate

• ChemBase ID: 116453
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C(=O)(OC(C)(C)C)NCCn1cccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCn1cccc1
• InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)12-6-9-13-7-4-5-8-13/h4-5,7-8H,6,9H2,1-3H3,(H,12,14)
• InChIKey: KWGROYBBFCGZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1H-pyrrol-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(pyrrol-1-yl)ethyl]carbamate
• Synonyms: tert-Butyl 2-(1H-pyrrol-1-yl)ethylcarbamate

Database IDs

• MDL Number: MFCD16653009
• PubChem SID: 162101686
• PubChem CID: 33678423

CALCULATED PROPERTIES

• Acid pKa: 15.267903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9719195
• LogD (pH = 7.4): 1.9719195
• Log P: 1.9719195
• Molar Refractivity: 58.5363 cm^3
• Polarizability: 22.830183 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.98

Product Information

• Purity: 95+%