4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate

C12H17NO4 — CID 58278635

IUPAC4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1=NC=C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO4/c1-5-16-11(15)9-6-8(7-13-9)10(14)17-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyQGILJUZDMPNTBF-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.62
Rot. Bonds3

About 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate (PubChem CID 58278635) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
PubChem CID58278635
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1=NC=C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO4/c1-5-16-11(15)9-6-8(7-13-9)10(14)17-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyQGILJUZDMPNTBF-UHFFFAOYSA-N
XLogP1.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
tert-butyl 7H-pyrazolo[4,3-b]pyridine-6-carboxylate
CID 162368596
sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate
CID 141327620
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
3-O-tert-butyl 4-O-ethyl 1,2-oxazole-3,4-dicarboxylate
CID 54184374
ethyl 4H-triazole-5-carboxylate
CID 97300974
9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate
CID 102037936
ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
CID 178080165
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 99990033

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate (CID 58278635) is 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate is CCOC(=O)C1=NC=C(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate?
The InChIKey is QGILJUZDMPNTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-5-16-11(15)9-6-8(7-13-9)10(14)17-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 58278635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).