2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H23BrN2O5 — CID 16508594

IUPAC2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccccc2Br)c1C
InChIInChI=1S/C20H23BrN2O5/c1-5-27-19(25)17-12(2)18(22-13(17)3)20(26)28-11-16(24)23(4)10-14-8-6-7-9-15(14)21/h6-9,22H,5,10-11H2,1-4H3
InChIKeyJDZRBEGKOSFGLU-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.39
Rot. Bonds7

About 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16508594) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16508594
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccccc2Br)c1C
InChIInChI=1S/C20H23BrN2O5/c1-5-27-19(25)17-12(2)18(22-13(17)3)20(26)28-11-16(24)23(4)10-14-8-6-7-9-15(14)21/h6-9,22H,5,10-11H2,1-4H3
InChIKeyJDZRBEGKOSFGLU-UHFFFAOYSA-N
XLogP3.39
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576090
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7561030
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7561029
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525603
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16508594) is 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccccc2Br)c1C.
What is the InChIKey of 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is JDZRBEGKOSFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-27-19(25)17-12(2)18(22-13(17)3)20(26)28-11-16(24)23(4)10-14-8-6-7-9-15(14)21/h6-9,22H,5,10-11H2,1-4H3.
What are the key properties of 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 451.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16508594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).