[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate

C18H20BrNO5 — CID 97065039

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2c(C)oc(C)c2Br)c1C
InChIInChI=1S/C18H20BrNO5/c1-7-13(9(3)21)8(2)20-16(7)17(22)12(6)25-18(23)14-10(4)24-11(5)15(14)19/h12,20H,1-6H3/t12-/m0/s1
InChIKeyZBRUEEJRIMQUFK-LBPRGKRZSA-N
MW410.26 g/mol
LogP4.23
Rot. Bonds5

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate (PubChem CID 97065039) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
PubChem CID97065039
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2c(C)oc(C)c2Br)c1C
InChIInChI=1S/C18H20BrNO5/c1-7-13(9(3)21)8(2)20-16(7)17(22)12(6)25-18(23)14-10(4)24-11(5)15(14)19/h12,20H,1-6H3/t12-/m0/s1
InChIKeyZBRUEEJRIMQUFK-LBPRGKRZSA-N
XLogP4.23
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 17395005
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8649425
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8750031
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8939142
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8942208

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate (CID 97065039) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2c(C)oc(C)c2Br)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
The InChIKey is ZBRUEEJRIMQUFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-7-13(9(3)21)8(2)20-16(7)17(22)12(6)25-18(23)14-10(4)24-11(5)15(14)19/h12,20H,1-6H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 97065039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).