ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H21NO7 — CID 8763261

IUPACethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2=COCCO2)c1C
InChIInChI=1S/C17H21NO7/c1-5-23-17(21)13-9(2)14(18-10(13)3)15(19)11(4)25-16(20)12-8-22-6-7-24-12/h8,11,18H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyGTJTYOMLXQFQTK-NSHDSACASA-N
MW351.36 g/mol
LogP1.81
Rot. Bonds6

About ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8763261) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8763261
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Nameethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2=COCCO2)c1C
InChIInChI=1S/C17H21NO7/c1-5-23-17(21)13-9(2)14(18-10(13)3)15(19)11(4)25-16(20)12-8-22-6-7-24-12/h8,11,18H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyGTJTYOMLXQFQTK-NSHDSACASA-N
XLogP1.81
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8763300
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8763261) is ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2=COCCO2)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GTJTYOMLXQFQTK-NSHDSACASA-N. The full InChI is InChI=1S/C17H21NO7/c1-5-23-17(21)13-9(2)14(18-10(13)3)15(19)11(4)25-16(20)12-8-22-6-7-24-12/h8,11,18H,5-7H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8763261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).