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

C17H23N2O3+ — CID 8621204

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+](C)Cc2ccco2)c1C
InChIInChI=1S/C17H22N2O3/c1-10-15(13(4)20)11(2)18-16(10)17(21)12(3)19(5)9-14-7-6-8-22-14/h6-8,12,18H,9H2,1-5H3/p+1/t12-/m0/s1
InChIKeyWTGJPDPZSJEVKI-LBPRGKRZSA-O
MW303.38 g/mol
LogP1.71
Rot. Bonds6

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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium (PubChem CID 8621204) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
PubChem CID8621204
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+](C)Cc2ccco2)c1C
InChIInChI=1S/C17H22N2O3/c1-10-15(13(4)20)11(2)18-16(10)17(21)12(3)19(5)9-14-7-6-8-22-14/h6-8,12,18H,9H2,1-5H3/p+1/t12-/m0/s1
InChIKeyWTGJPDPZSJEVKI-LBPRGKRZSA-O
XLogP1.71
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[4-(furan-2-yl)butan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 18136913
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805912
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8680728
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786306
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8815244
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)butanoate
CID 55404779
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46694059
4-acetyl-N-[(1R)-1-(furan-2-yl)-2-(2-methylpropoxy)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 95325019
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8516247
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124440

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium (CID 8621204) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+](C)Cc2ccco2)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium?
The InChIKey is WTGJPDPZSJEVKI-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H22N2O3/c1-10-15(13(4)20)11(2)18-16(10)17(21)12(3)19(5)9-14-7-6-8-22-14/h6-8,12,18H,9H2,1-5H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium has a molecular weight of 303.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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]-(furan-2-ylmethyl)-methylazanium is sourced from PubChem (CID 8621204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).