4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid

C10H16F3NO5S — CID 83068024

IUPAC4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO5S/c1-19-7-5-8(9(15)16)14(6-7)20(17,18)4-2-3-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyBUDPCVLDZLKIJA-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.83
Rot. Bonds6

About 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83068024) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID83068024
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO5S/c1-19-7-5-8(9(15)16)14(6-7)20(17,18)4-2-3-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyBUDPCVLDZLKIJA-UHFFFAOYSA-N
XLogP0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
CID 114427428
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
1-(tert-butylsulfamoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 114805391
1-cyclopentylsulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 105360699
4-methoxy-1-[methyl(propan-2-yl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 54947196
4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 61170397
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106
[(2S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128578999
4-methoxy-1-morpholin-4-ylsulfonylpyrrolidine-2-carboxylic acid
CID 43210342
1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 62085649
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 64712340

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid (CID 83068024) is 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BUDPCVLDZLKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-19-7-5-8(9(15)16)14(6-7)20(17,18)4-2-3-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83068024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).