methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate

C16H17ClFNO5S2 — CID 86646870

IUPACmethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=S)CC(C)=O
InChIInChI=1S/C16H17ClFNO5S2/c1-9(20)5-15(25)19-8-11(7-13(19)16(21)24-2)26(22,23)14-4-3-10(18)6-12(14)17/h3-4,6,11,13H,5,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyVTYMLHQPJBWLMO-YPMHNXCESA-N
MW421.90 g/mol
LogP2.18
Rot. Bonds5

About methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate (PubChem CID 86646870) has the molecular formula C16H17ClFNO5S2 and a molecular weight of 421.90 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate
PubChem CID86646870
Molecular FormulaC16H17ClFNO5S2
Molecular Weight421.90 g/mol
Exact Mass421.02
IUPAC Namemethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=S)CC(C)=O
InChIInChI=1S/C16H17ClFNO5S2/c1-9(20)5-15(25)19-8-11(7-13(19)16(21)24-2)26(22,23)14-4-3-10(18)6-12(14)17/h3-4,6,11,13H,5,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyVTYMLHQPJBWLMO-YPMHNXCESA-N
XLogP2.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate (CID 86646870) is methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=S)CC(C)=O.
What is the InChIKey of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate?
The InChIKey is VTYMLHQPJBWLMO-YPMHNXCESA-N. The full InChI is InChI=1S/C16H17ClFNO5S2/c1-9(20)5-15(25)19-8-11(7-13(19)16(21)24-2)26(22,23)14-4-3-10(18)6-12(14)17/h3-4,6,11,13H,5,7-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86646870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).