methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C13H14F3NO4S — CID 66771131

IUPACmethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1
InChIInChI=1S/C13H14F3NO4S/c1-21-12(18)10-6-8(7-17-10)22(19,20)11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8-,10+/m1/s1
InChIKeyVCGCNMWUZAPYQS-SCZZXKLOSA-N
MW337.32 g/mol
LogP1.38
Rot. Bonds3

About methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66771131) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66771131
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Namemethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1
InChIInChI=1S/C13H14F3NO4S/c1-21-12(18)10-6-8(7-17-10)22(19,20)11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8-,10+/m1/s1
InChIKeyVCGCNMWUZAPYQS-SCZZXKLOSA-N
XLogP1.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.38
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-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66771131) is methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1.
What is the InChIKey of methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VCGCNMWUZAPYQS-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-21-12(18)10-6-8(7-17-10)22(19,20)11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 1.38, 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-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66771131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).