[2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C15H14BrNO4 — CID 2561138

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC2CC2)oc2ccc(Br)cc12
InChIInChI=1S/C15H14BrNO4/c1-8-11-6-9(16)2-5-12(11)21-14(8)15(19)20-7-13(18)17-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,17,18)
InChIKeyRHVMUZGKVQMDEH-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.94
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2561138) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2561138
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC2CC2)oc2ccc(Br)cc12
InChIInChI=1S/C15H14BrNO4/c1-8-11-6-9(16)2-5-12(11)21-14(8)15(19)20-7-13(18)17-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,17,18)
InChIKeyRHVMUZGKVQMDEH-UHFFFAOYSA-N
XLogP2.94
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2999450
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(5-bromo-1-benzofuran-2-yl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 168274573
[2-(Cyclopropylamino)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2553943
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 3992275
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 6915542
[2-(Cyclopropylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 16264976
[2-(Cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287
(2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 155519641
methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate
CID 155531626
2-(Diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)
CID 37224
2-Benzofurancarboxylic acid, 5-bromo-6-methoxy-3-methyl-, dimethlyaminoethyl ester, hydrochloride
CID 37230
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4876562

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2561138) is [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NC2CC2)oc2ccc(Br)cc12.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is RHVMUZGKVQMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-8-11-6-9(16)2-5-12(11)21-14(8)15(19)20-7-13(18)17-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,17,18).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2561138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).