[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

C15H18FNO5S — CID 45352139

IUPAC[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H18FNO5S/c1-10(15(19)17-13-4-2-12(16)3-5-13)22-14(18)8-11-6-7-23(20,21)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)
InChIKeyURFBZOZLIYRMPI-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.52
Rot. Bonds5

About [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 45352139) has the molecular formula C15H18FNO5S and a molecular weight of 343.38 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID45352139
Molecular FormulaC15H18FNO5S
Molecular Weight343.38 g/mol
Exact Mass343.09
IUPAC Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H18FNO5S/c1-10(15(19)17-13-4-2-12(16)3-5-13)22-14(18)8-11-6-7-23(20,21)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)
InChIKeyURFBZOZLIYRMPI-UHFFFAOYSA-N
XLogP1.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736776
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736084
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725040
[(2R)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725046
(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 45352139) is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is CC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is URFBZOZLIYRMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5S/c1-10(15(19)17-13-4-2-12(16)3-5-13)22-14(18)8-11-6-7-23(20,21)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,19).
What are the key properties of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 343.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 45352139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).