ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate

C14H16BrNO5 — CID 33180296

IUPACethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO5/c1-2-19-14(18)4-3-13(17)16-10-8-12-11(7-9(10)15)20-5-6-21-12/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyFUFICKLOYHQXBC-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate

ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate (PubChem CID 33180296) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
PubChem CID33180296
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Nameethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO5/c1-2-19-14(18)4-3-13(17)16-10-8-12-11(7-9(10)15)20-5-6-21-12/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyFUFICKLOYHQXBC-UHFFFAOYSA-N
XLogP2.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-ethoxyphenyl)propanamide
CID 32999398
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 26902730
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
CID 61172298
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 32766427
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
CID 38807282
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 29169894

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate (CID 33180296) is ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate?
The InChIKey is FUFICKLOYHQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-2-19-14(18)4-3-13(17)16-10-8-12-11(7-9(10)15)20-5-6-21-12/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate?
ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate has a molecular weight of 358.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 33180296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).