[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

C17H13BrFNO5 — CID 8837292

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13BrFNO5/c18-13-6-11(19)2-3-12(13)17(22)23-8-16(21)20-7-10-1-4-14-15(5-10)25-9-24-14/h1-6H,7-9H2,(H,20,21)
InChIKeyRLEQNJOZQGAJOH-UHFFFAOYSA-N
MW410.20 g/mol
LogP2.79
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837292) has the molecular formula C17H13BrFNO5 and a molecular weight of 410.20 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837292
Molecular FormulaC17H13BrFNO5
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13BrFNO5/c18-13-6-11(19)2-3-12(13)17(22)23-8-16(21)20-7-10-1-4-14-15(5-10)25-9-24-14/h1-6H,7-9H2,(H,20,21)
InChIKeyRLEQNJOZQGAJOH-UHFFFAOYSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203621
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 17414414
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837292) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Br)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is RLEQNJOZQGAJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5/c18-13-6-11(19)2-3-12(13)17(22)23-8-16(21)20-7-10-1-4-14-15(5-10)25-9-24-14/h1-6H,7-9H2,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 410.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).