[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

C17H13BrFNO5 — CID 46611228

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCC(OC(=O)c1cc(F)ccc1Br)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13BrFNO5/c1-9(25-17(22)12-6-10(19)2-4-13(12)18)16(21)20-11-3-5-14-15(7-11)24-8-23-14/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyFROPIHHYAQAISG-UHFFFAOYSA-N
MW410.20 g/mol
LogP3.50
Rot. Bonds4

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (PubChem CID 46611228) has the molecular formula C17H13BrFNO5 and a molecular weight of 410.20 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
PubChem CID46611228
Molecular FormulaC17H13BrFNO5
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCC(OC(=O)c1cc(F)ccc1Br)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13BrFNO5/c1-9(25-17(22)12-6-10(19)2-4-13(12)18)16(21)20-11-3-5-14-15(7-11)24-8-23-14/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyFROPIHHYAQAISG-UHFFFAOYSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2573897
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (CID 46611228) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is CC(OC(=O)c1cc(F)ccc1Br)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The InChIKey is FROPIHHYAQAISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5/c1-9(25-17(22)12-6-10(19)2-4-13(12)18)16(21)20-11-3-5-14-15(7-11)24-8-23-14/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate has a molecular weight of 410.20 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 46611228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).