[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H23NO5 — CID 2597880

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C20H23NO5/c1-6-25-16-9-7-15(8-10-16)19(23)14(5)26-20(24)18-11(2)17(13(4)22)12(3)21-18/h7-10,14,21H,6H2,1-5H3/t14-/m0/s1
InChIKeyDMYZMDQWEDQBNI-AWEZNQCLSA-N
MW357.41 g/mol
LogP3.66
Rot. Bonds7

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597880) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597880
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C20H23NO5/c1-6-25-16-9-7-15(8-10-16)19(23)14(5)26-20(24)18-11(2)17(13(4)22)12(3)21-18/h7-10,14,21H,6H2,1-5H3/t14-/m0/s1
InChIKeyDMYZMDQWEDQBNI-AWEZNQCLSA-N
XLogP3.66
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
2-O-ethyl 4-O-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278697
2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634356
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 46610561
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8888344
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597880) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOc1ccc(C(=O)[C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DMYZMDQWEDQBNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-6-25-16-9-7-15(8-10-16)19(23)14(5)26-20(24)18-11(2)17(13(4)22)12(3)21-18/h7-10,14,21H,6H2,1-5H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).