2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C13H19NO5 — CID 2554554

IUPAC2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C13H19NO5/c1-5-18-13(16)11-8(2)10(9(3)14-11)12(15)19-7-6-17-4/h14H,5-7H2,1-4H3
InChIKeyKDQWRUXDLLGCKY-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.61
Rot. Bonds6

About 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2554554) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2554554
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C13H19NO5/c1-5-18-13(16)11-8(2)10(9(3)14-11)12(15)19-7-6-17-4/h14H,5-7H2,1-4H3
InChIKeyKDQWRUXDLLGCKY-UHFFFAOYSA-N
XLogP1.61
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97335627
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760438
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51087463
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2554554) is 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KDQWRUXDLLGCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-5-18-13(16)11-8(2)10(9(3)14-11)12(15)19-7-6-17-4/h14H,5-7H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2554554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).