tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C16H22FNO5S — CID 86705001

IUPACtert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H22FNO5S/c1-16(2,3)22-15(19)18-10-13(23-24(4,20)21)9-14(18)11-6-5-7-12(17)8-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyWMYPKHKRUGUOLF-ZIAGYGMSSA-N
MW359.42 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 86705001) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID86705001
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Nametert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H22FNO5S/c1-16(2,3)22-15(19)18-10-13(23-24(4,20)21)9-14(18)11-6-5-7-12(17)8-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyWMYPKHKRUGUOLF-ZIAGYGMSSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 86705001) is tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is WMYPKHKRUGUOLF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-16(2,3)22-15(19)18-10-13(23-24(4,20)21)9-14(18)11-6-5-7-12(17)8-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(3-fluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86705001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).