1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate

C17H21ClFNO6S — CID 77232390

IUPAC1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21ClFNO6S/c1-17(2,3)26-16(22)20-9-11(8-13(20)15(21)25-4)27(23,24)14-6-5-10(19)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3
InChIKeyCDJYZPDZWXUULT-UHFFFAOYSA-N
MW421.87 g/mol
LogP2.80
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 77232390) has the molecular formula C17H21ClFNO6S and a molecular weight of 421.87 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID77232390
Molecular FormulaC17H21ClFNO6S
Molecular Weight421.87 g/mol
Exact Mass421.08
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21ClFNO6S/c1-17(2,3)26-16(22)20-9-11(8-13(20)15(21)25-4)27(23,24)14-6-5-10(19)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3
InChIKeyCDJYZPDZWXUULT-UHFFFAOYSA-N
XLogP2.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate (CID 77232390) is 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CDJYZPDZWXUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO6S/c1-17(2,3)26-16(22)20-9-11(8-13(20)15(21)25-4)27(23,24)14-6-5-10(19)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 421.87 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 77232390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).