methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate

C14H16FNO3S — CID 99981976

IUPACmethyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C14H16FNO3S/c1-19-13(17)9-20-10-6-7-16(8-10)14(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyZCXLDCJOXYKAAV-JTQLQIEISA-N
MW297.35 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99981976) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99981976
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C14H16FNO3S/c1-19-13(17)9-20-10-6-7-16(8-10)14(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyZCXLDCJOXYKAAV-JTQLQIEISA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264248
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981985
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate (CID 99981976) is methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)c2ccccc2F)C1.
What is the InChIKey of methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is ZCXLDCJOXYKAAV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-19-13(17)9-20-10-6-7-16(8-10)14(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 297.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99981976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).