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

C19H21NO5 — CID 8648383

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C19H21NO5/c1-10-16(12(3)21)11(2)20-17(10)18(22)13(4)25-19(23)14-7-6-8-15(9-14)24-5/h6-9,13,20H,1-5H3/t13-/m0/s1
InChIKeyHFJHSNNATPWZFO-ZDUSSCGKSA-N
MW343.38 g/mol
LogP3.27
Rot. Bonds6

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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 8648383) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID8648383
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C19H21NO5/c1-10-16(12(3)21)11(2)20-17(10)18(22)13(4)25-19(23)14-7-6-8-15(9-14)24-5/h6-9,13,20H,1-5H3/t13-/m0/s1
InChIKeyHFJHSNNATPWZFO-ZDUSSCGKSA-N
XLogP3.27
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
methyl 5-[(2S)-2-[3-(difluoromethoxy)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7985305
methyl 5-[(2R)-2-[3-(difluoromethoxy)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7985304
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8744276
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 8648383) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is HFJHSNNATPWZFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO5/c1-10-16(12(3)21)11(2)20-17(10)18(22)13(4)25-19(23)14-7-6-8-15(9-14)24-5/h6-9,13,20H,1-5H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.27, 6 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] 3-methoxybenzoate is sourced from PubChem (CID 8648383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).