4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

C18H23NO7 — CID 7851721

IUPAC4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C18H23NO7/c1-6-24-13(20)8-9-14(21)26-12(5)17(22)16-10(3)15(11(4)19-16)18(23)25-7-2/h8-9,12,19H,6-7H2,1-5H3/b9-8+/t12-/m1/s1
InChIKeyOSNXPZDTKSHMLA-IDVQTMNDSA-N
MW365.38 g/mol
LogP2.04
Rot. Bonds8

About 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851721) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851721
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C18H23NO7/c1-6-24-13(20)8-9-14(21)26-12(5)17(22)16-10(3)15(11(4)19-16)18(23)25-7-2/h8-9,12,19H,6-7H2,1-5H3/b9-8+/t12-/m1/s1
InChIKeyOSNXPZDTKSHMLA-IDVQTMNDSA-N
XLogP2.04
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
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ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
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CID 40730605
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646813

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 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) is 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is OSNXPZDTKSHMLA-IDVQTMNDSA-N. The full InChI is InChI=1S/C18H23NO7/c1-6-24-13(20)8-9-14(21)26-12(5)17(22)16-10(3)15(11(4)19-16)18(23)25-7-2/h8-9,12,19H,6-7H2,1-5H3/b9-8+/t12-/m1/s1.
What are the key properties of 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 365.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).