tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate

C24H33F3N2O6S — CID 66770890

IUPACtert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33F3N2O6S/c1-5-34-21(30)19-14-17(36(32,33)20-9-7-6-8-18(20)24(25,26)27)15-29(19)16-10-12-28(13-11-16)22(31)35-23(2,3)4/h6-9,16-17,19H,5,10-15H2,1-4H3
InChIKeyKLDYFLXQMIRNRL-UHFFFAOYSA-N
MW534.60 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 66770890) has the molecular formula C24H33F3N2O6S and a molecular weight of 534.60 g/mol. Its IUPAC name is tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID66770890
Molecular FormulaC24H33F3N2O6S
Molecular Weight534.60 g/mol
Exact Mass534.20
IUPAC Nametert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33F3N2O6S/c1-5-34-21(30)19-14-17(36(32,33)20-9-7-6-8-18(20)24(25,26)27)15-29(19)16-10-12-28(13-11-16)22(31)35-23(2,3)4/h6-9,16-17,19H,5,10-15H2,1-4H3
InChIKeyKLDYFLXQMIRNRL-UHFFFAOYSA-N
XLogP3.88
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 66770890) is tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is KLDYFLXQMIRNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O6S/c1-5-34-21(30)19-14-17(36(32,33)20-9-7-6-8-18(20)24(25,26)27)15-29(19)16-10-12-28(13-11-16)22(31)35-23(2,3)4/h6-9,16-17,19H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 534.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-ethoxycarbonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66770890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).