tert-butyl 3-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 16225
• Molecular Formular: C11H21NO5S
• Molecular Mass: 279.35314
• Monoisotopic Mass: 279.11404378
• SMILES: C1C(CN(C1)C(=O)OC(C)(C)C)COS(=O)(=O)C
• Canonical SMILES: O=C(N1CCC(C1)COS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C11H21NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9H,5-8H2,1-4H3
• InChIKey: XFRHYGNZDGDQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate
• Synonyms: 3-Methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert butyl ester; 3-Methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert butyl ester

Database IDs

• CAS Number: 141699-56-1
• MDL Number: MFCD04038482
• PubChem SID: 160979532
• PubChem CID: 4183641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4021272
• LogD (pH = 7.4): 0.4021272
• Log P: 0.4021272
• Molar Refractivity: 66.2835 cm^3
• Polarizability: 27.153282 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H21NO5S

DETAILS

Sigma Aldrich - ADE000054

Other Notes
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