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

C17H21ClFNO6S — CID 151902832

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2F)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(18)7-12(14)19/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
InChIKeySTCYAIBCNVRNLI-YPMHNXCESA-N
MW421.87 g/mol
LogP2.80
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 151902832) 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 (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID151902832
Molecular FormulaC17H21ClFNO6S
Molecular Weight421.87 g/mol
Exact Mass421.08
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2F)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(18)7-12(14)19/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
InChIKeySTCYAIBCNVRNLI-YPMHNXCESA-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

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate (CID 151902832) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is STCYAIBCNVRNLI-YPMHNXCESA-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(18)7-12(14)19/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-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 (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 151902832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).