methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate

C15H16F3NO3S — CID 86264248

IUPACmethyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H16F3NO3S/c1-22-13(20)9-23-12-6-7-19(8-12)14(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,12H,6-9H2,1H3
InChIKeyIUEPOQNAJZKZBG-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264248) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264248
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H16F3NO3S/c1-22-13(20)9-23-12-6-7-19(8-12)14(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,12H,6-9H2,1H3
InChIKeyIUEPOQNAJZKZBG-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
[3-methyl-4-(methylamino)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114498148
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate (CID 86264248) is methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is IUEPOQNAJZKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-22-13(20)9-23-12-6-7-19(8-12)14(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,12H,6-9H2,1H3.
What are the key properties of methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 347.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).