tert-butyl 3-{[(3-iodo-5-methylpyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 50568
• Molecular Formular: C16H23IN2O3
• Molecular Mass: 418.26989
• Monoisotopic Mass: 418.07534061
• SMILES: c1(cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)I)OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23IN2O3/c1-11-7-13(17)14(18-8-11)21-10-12-5-6-19(9-12)15(20)22-16(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3
• InChIKey: CKROMISXVJDZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(3-iodo-5-methylpyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(3-iodo-5-methylpyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((3-iodo-5-methylpyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((3-iodo-5-methylpyridin-2-yloxy)-methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((3-iodo-5-methylpyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1203499-33-5
• MDL Number: MFCD13563052
• PubChem SID: 162055331
• PubChem CID: 46318114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6191804
• LogD (pH = 7.4): 3.6192646
• Log P: 3.6192656
• Molar Refractivity: 94.3512 cm^3
• Polarizability: 36.656063 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H23IN2O3

DETAILS

Sigma Aldrich - ADE000756

Other Notes
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