methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C12H13ClFNO4S — CID 66770675

IUPACmethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1
InChIInChI=1S/C12H13ClFNO4S/c1-19-12(16)10-5-8(6-15-10)20(17,18)11-3-2-7(14)4-9(11)13/h2-4,8,10,15H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyBUAPYGAFAQSUPP-SCZZXKLOSA-N
MW321.76 g/mol
LogP1.16
Rot. Bonds3

About methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 66770675) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID66770675
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Namemethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1
InChIInChI=1S/C12H13ClFNO4S/c1-19-12(16)10-5-8(6-15-10)20(17,18)11-3-2-7(14)4-9(11)13/h2-4,8,10,15H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyBUAPYGAFAQSUPP-SCZZXKLOSA-N
XLogP1.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 66770675) is methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1.
What is the InChIKey of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is BUAPYGAFAQSUPP-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-19-12(16)10-5-8(6-15-10)20(17,18)11-3-2-7(14)4-9(11)13/h2-4,8,10,15H,5-6H2,1H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66770675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).