methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

C17H22FNO3S — CID 86264274

IUPACmethyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)CCc2ccc(F)c(C)c2)C1
InChIInChI=1S/C17H22FNO3S/c1-12-9-13(3-5-15(12)18)4-6-16(20)19-8-7-14(10-19)23-11-17(21)22-2/h3,5,9,14H,4,6-8,10-11H2,1-2H3
InChIKeyQAGZTOULXMHJNN-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.57
Rot. Bonds6

About methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264274) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264274
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Namemethyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)CCc2ccc(F)c(C)c2)C1
InChIInChI=1S/C17H22FNO3S/c1-12-9-13(3-5-15(12)18)4-6-16(20)19-8-7-14(10-19)23-11-17(21)22-2/h3,5,9,14H,4,6-8,10-11H2,1-2H3
InChIKeyQAGZTOULXMHJNN-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982349
methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982334
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982042
3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164901
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264262
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
CID 121187398
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
1-cyclopropyl-4-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyridin-2-one
CID 121155937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 86264274) is methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)CCc2ccc(F)c(C)c2)C1.
What is the InChIKey of methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is QAGZTOULXMHJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-12-9-13(3-5-15(12)18)4-6-16(20)19-8-7-14(10-19)23-11-17(21)22-2/h3,5,9,14H,4,6-8,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 339.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).