[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate

C21H21NO4 — CID 7813839

IUPAC[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccco2)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-14-12-18(19(23)13-26-21(24)20-10-7-11-25-20)16(3)22(14)15(2)17-8-5-4-6-9-17/h4-12,15H,13H2,1-3H3/t15-/m0/s1
InChIKeyCEOZUCHBFYVNBB-HNNXBMFYSA-N
MW351.40 g/mol
LogP4.35
Rot. Bonds6

About [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate

[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate (PubChem CID 7813839) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
PubChem CID7813839
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccco2)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-14-12-18(19(23)13-26-21(24)20-10-7-11-25-20)16(3)22(14)15(2)17-8-5-4-6-9-17/h4-12,15H,13H2,1-3H3/t15-/m0/s1
InChIKeyCEOZUCHBFYVNBB-HNNXBMFYSA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791694
2-O-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42899056
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
N-(furan-2-ylmethyl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 112819737
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41272791
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate
CID 9199046
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate (CID 7813839) is [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1[C@@H](C)c1ccccc1.
What is the InChIKey of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is CEOZUCHBFYVNBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-12-18(19(23)13-26-21(24)20-10-7-11-25-20)16(3)22(14)15(2)17-8-5-4-6-9-17/h4-12,15H,13H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 7813839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).