(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium

C20H21BrNO3+ — CID 8897645

IUPAC(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1C[NH2+][C@H](C)c1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-3-24-20(23)19-17(16-11-15(21)9-10-18(16)25-19)12-22-13(2)14-7-5-4-6-8-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyAPFPAASWRQJLGY-CYBMUJFWSA-O
MW403.30 g/mol
LogP4.20
Rot. Bonds6

About (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium

(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium (PubChem CID 8897645) has the molecular formula C20H21BrNO3+ and a molecular weight of 403.30 g/mol. Its IUPAC name is (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
PubChem CID8897645
Molecular FormulaC20H21BrNO3+
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1C[NH2+][C@H](C)c1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-3-24-20(23)19-17(16-11-15(21)9-10-18(16)25-19)12-22-13(2)14-7-5-4-6-8-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyAPFPAASWRQJLGY-CYBMUJFWSA-O
XLogP4.20
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium
CID 9307443
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate
CID 34362653
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
ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55637385

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium?
The IUPAC name of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium (CID 8897645) is (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium is CCOC(=O)c1oc2ccc(Br)cc2c1C[NH2+][C@H](C)c1ccccc1.
What is the InChIKey of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium?
The InChIKey is APFPAASWRQJLGY-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H20BrNO3/c1-3-24-20(23)19-17(16-11-15(21)9-10-18(16)25-19)12-22-13(2)14-7-5-4-6-8-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium?
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium has a molecular weight of 403.30 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 8897645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).