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

C17H19NO5 — CID 8978339

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccoc2C)c1C
InChIInChI=1S/C17H19NO5/c1-8-14(10(3)19)9(2)18-15(8)16(20)12(5)23-17(21)13-6-7-22-11(13)4/h6-7,12,18H,1-5H3/t12-/m0/s1
InChIKeyZWJIMVMGGDLFBA-LBPRGKRZSA-N
MW317.34 g/mol
LogP3.16
Rot. Bonds5

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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (PubChem CID 8978339) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
PubChem CID8978339
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccoc2C)c1C
InChIInChI=1S/C17H19NO5/c1-8-14(10(3)19)9(2)18-15(8)16(20)12(5)23-17(21)13-6-7-22-11(13)4/h6-7,12,18H,1-5H3/t12-/m0/s1
InChIKeyZWJIMVMGGDLFBA-LBPRGKRZSA-N
XLogP3.16
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.16
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-methylsulfanylbenzoate
CID 8849897
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
CID 97065039
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[(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-oxochromene-3-carboxylate
CID 8651549
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 47015404
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (CID 8978339) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccoc2C)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The InChIKey is ZWJIMVMGGDLFBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO5/c1-8-14(10(3)19)9(2)18-15(8)16(20)12(5)23-17(21)13-6-7-22-11(13)4/h6-7,12,18H,1-5H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.16, 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] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 8978339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).