ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C19H24F3NO5S — CID 66770566

IUPACethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCOCC1
InChIInChI=1S/C19H24F3NO5S/c1-2-28-18(24)16-11-14(12-23(16)13-7-9-27-10-8-13)29(25,26)17-6-4-3-5-15(17)19(20,21)22/h3-6,13-14,16H,2,7-12H2,1H3
InChIKeyXXFAXIYJEIDUCC-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.66
Rot. Bonds5

About ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66770566) has the molecular formula C19H24F3NO5S and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66770566
Molecular FormulaC19H24F3NO5S
Molecular Weight435.46 g/mol
Exact Mass435.13
IUPAC Nameethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCOCC1
InChIInChI=1S/C19H24F3NO5S/c1-2-28-18(24)16-11-14(12-23(16)13-7-9-27-10-8-13)29(25,26)17-6-4-3-5-15(17)19(20,21)22/h3-6,13-14,16H,2,7-12H2,1H3
InChIKeyXXFAXIYJEIDUCC-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-(4-Fluoro-2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Methyl Ester
CID 66770389
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,4S)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid ethyl ester
CID 66770899
4-[2-Carboxy-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66771018
cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride
CID 66771068
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771128
(2S,4R)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 66771131
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66770566) is ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCOCC1.
What is the InChIKey of ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XXFAXIYJEIDUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO5S/c1-2-28-18(24)16-11-14(12-23(16)13-7-9-27-10-8-13)29(25,26)17-6-4-3-5-15(17)19(20,21)22/h3-6,13-14,16H,2,7-12H2,1H3.
What are the key properties of ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66770566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).