tert-butyl 3-({[3-iodo-6-(pyrrolidin-1-yl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate

• ChemBase ID: 51619
• Molecular Formular: C19H28IN3O3
• Molecular Mass: 473.34839
• Monoisotopic Mass: 473.11753977
• SMILES: c1c(nc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C)N1CCCC1
• Canonical SMILES: O=C(N1CCC(C1)COc1nc(ccc1I)N1CCCC1)OC(C)(C)C
• InChI: InChI=1S/C19H28IN3O3/c1-19(2,3)26-18(24)23-11-8-14(12-23)13-25-17-15(20)6-7-16(21-17)22-9-4-5-10-22/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: NUJZKSAADNTCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-({[3-iodo-6-(pyrrolidin-1-yl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-({[3-iodo-6-(pyrrolidin-1-yl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((3-iodo-6-(pyrrolidin-1-yl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((3-iodo-6-(pyrrolidin-1-yl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1228665-81-3
• MDL Number: MFCD15530291
• PubChem SID: 162056382
• PubChem CID: 46318155

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.213489
• LogD (pH = 7.4): 4.2141347
• Log P: 4.2141433
• Molar Refractivity: 111.5931 cm^3
• Polarizability: 42.646946 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H28IN3O3

DETAILS

Sigma Aldrich - ADE000808

Other Notes
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