ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate

C18H23BrNO4+ — CID 8899004

IUPACethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1C[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H22BrNO4/c1-4-22-18(21)17-15(10-20-8-11(2)23-12(3)9-20)14-7-13(19)5-6-16(14)24-17/h5-7,11-12H,4,8-10H2,1-3H3/p+1/t11-,12-/m0/s1
InChIKeyDHZLWZLNPUBIIR-RYUDHWBXSA-O
MW397.29 g/mol
LogP2.56
Rot. Bonds4

About ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 8899004) has the molecular formula C18H23BrNO4+ and a molecular weight of 397.29 g/mol. Its IUPAC name is ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
PubChem CID8899004
Molecular FormulaC18H23BrNO4+
Molecular Weight397.29 g/mol
Exact Mass396.08
IUPAC Nameethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1C[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H22BrNO4/c1-4-22-18(21)17-15(10-20-8-11(2)23-12(3)9-20)14-7-13(19)5-6-16(14)24-17/h5-7,11-12H,4,8-10H2,1-3H3/p+1/t11-,12-/m0/s1
InChIKeyDHZLWZLNPUBIIR-RYUDHWBXSA-O
XLogP2.56
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 8897645
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776265
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate (CID 8899004) is ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1C[NH+]1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is DHZLWZLNPUBIIR-RYUDHWBXSA-O. The full InChI is InChI=1S/C18H22BrNO4/c1-4-22-18(21)17-15(10-20-8-11(2)23-12(3)9-20)14-7-13(19)5-6-16(14)24-17/h5-7,11-12H,4,8-10H2,1-3H3/p+1/t11-,12-/m0/s1.
What are the key properties of ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 397.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8899004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).