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

C20H22FNO4 — CID 8978185

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCc2ccccc2F)c1C
InChIInChI=1S/C20H22FNO4/c1-11-18(13(3)23)12(2)22-19(11)20(25)14(4)26-17(24)10-9-15-7-5-6-8-16(15)21/h5-8,14,22H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyHIINSFVEASVKRC-AWEZNQCLSA-N
MW359.40 g/mol
LogP3.72
Rot. Bonds7

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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate (PubChem CID 8978185) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
PubChem CID8978185
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCc2ccccc2F)c1C
InChIInChI=1S/C20H22FNO4/c1-11-18(13(3)23)12(2)22-19(11)20(25)14(4)26-17(24)10-9-15-7-5-6-8-16(15)21/h5-8,14,22H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyHIINSFVEASVKRC-AWEZNQCLSA-N
XLogP3.72
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55404982
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46610424
[(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] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8939650
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate
CID 55404779
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8879800

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-(2-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate (CID 8978185) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCc2ccccc2F)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The InChIKey is HIINSFVEASVKRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-11-18(13(3)23)12(2)22-19(11)20(25)14(4)26-17(24)10-9-15-7-5-6-8-16(15)21/h5-8,14,22H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate has a molecular weight of 359.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-fluorophenyl)propanoate is sourced from PubChem (CID 8978185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).