1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C22H29F3N2O6S — CID 66771018

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(=O)O)CC1
InChIInChI=1S/C22H29F3N2O6S/c1-21(2,3)33-20(30)26-10-8-14(9-11-26)27-13-15(12-17(27)19(28)29)34(31,32)18-7-5-4-6-16(18)22(23,24)25/h4-7,14-15,17H,8-13H2,1-3H3,(H,28,29)
InChIKeyOTEYEVBOYSZBOO-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.41
Rot. Bonds4

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66771018) has the molecular formula C22H29F3N2O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66771018
Molecular FormulaC22H29F3N2O6S
Molecular Weight506.54 g/mol
Exact Mass506.17
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(=O)O)CC1
InChIInChI=1S/C22H29F3N2O6S/c1-21(2,3)33-20(30)26-10-8-14(9-11-26)27-13-15(12-17(27)19(28)29)34(31,32)18-7-5-4-6-16(18)22(23,24)25/h4-7,14-15,17H,8-13H2,1-3H3,(H,28,29)
InChIKeyOTEYEVBOYSZBOO-UHFFFAOYSA-N
XLogP3.41
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Ethyl Ester
CID 66770566
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid
CID 66770725
4-[2-Ethoxycarbonyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66770890
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
1-(4-Cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771323
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
CID 66771914
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66772312
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66772743
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772903
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772934
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
CID 66776986
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
CID 66780275

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66771018) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(N2CC(S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(=O)O)CC1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is OTEYEVBOYSZBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O6S/c1-21(2,3)33-20(30)26-10-8-14(9-11-26)27-13-15(12-17(27)19(28)29)34(31,32)18-7-5-4-6-16(18)22(23,24)25/h4-7,14-15,17H,8-13H2,1-3H3,(H,28,29).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66771018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).