1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate

C19H24F3NO6S — CID 66772903

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3NO6S/c1-5-28-16(24)14-10-12(11-23(14)17(25)29-18(2,3)4)30(26,27)15-9-7-6-8-13(15)19(20,21)22/h6-9,12,14H,5,10-11H2,1-4H3/t12-,14+/m1/s1
InChIKeyAGOVRPUNRLUCQN-OCCSQVGLSA-N
MW451.46 g/mol
LogP3.42
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 66772903) has the molecular formula C19H24F3NO6S and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID66772903
Molecular FormulaC19H24F3NO6S
Molecular Weight451.46 g/mol
Exact Mass451.13
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3NO6S/c1-5-28-16(24)14-10-12(11-23(14)17(25)29-18(2,3)4)30(26,27)15-9-7-6-8-13(15)19(20,21)22/h6-9,12,14H,5,10-11H2,1-4H3/t12-,14+/m1/s1
InChIKeyAGOVRPUNRLUCQN-OCCSQVGLSA-N
XLogP3.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.42
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-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate (CID 66772903) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is AGOVRPUNRLUCQN-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H24F3NO6S/c1-5-28-16(24)14-10-12(11-23(14)17(25)29-18(2,3)4)30(26,27)15-9-7-6-8-13(15)19(20,21)22/h6-9,12,14H,5,10-11H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 451.46 g/mol, XLogP of 3.42, 4 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-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66772903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).