[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate

C17H21BrFNO6S — CID 46622130

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCCN(C(=O)C(C)OC(=O)COc1ccc(F)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21BrFNO6S/c1-3-20(13-6-7-27(23,24)10-13)17(22)11(2)26-16(21)9-25-15-5-4-12(19)8-14(15)18/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3
InChIKeySWNKOTNMAVSQAT-UHFFFAOYSA-N
MW466.33 g/mol
LogP1.93
Rot. Bonds7

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 46622130) has the molecular formula C17H21BrFNO6S and a molecular weight of 466.33 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID46622130
Molecular FormulaC17H21BrFNO6S
Molecular Weight466.33 g/mol
Exact Mass465.03
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCCN(C(=O)C(C)OC(=O)COc1ccc(F)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21BrFNO6S/c1-3-20(13-6-7-27(23,24)10-13)17(22)11(2)26-16(21)9-25-15-5-4-12(19)8-14(15)18/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3
InChIKeySWNKOTNMAVSQAT-UHFFFAOYSA-N
XLogP1.93
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate with MolForge

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46618880
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525763
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 43030995
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620433
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664685
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 8552013
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46625982

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 46622130) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate is CCN(C(=O)C(C)OC(=O)COc1ccc(F)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is SWNKOTNMAVSQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO6S/c1-3-20(13-6-7-27(23,24)10-13)17(22)11(2)26-16(21)9-25-15-5-4-12(19)8-14(15)18/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 466.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 46622130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).