2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate

C14H19NO5 — CID 87678336

IUPAC2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1C(=O)OC
InChIInChI=1S/C14H19NO5/c1-6-8-10(12(17)19-5)9(7-16)15-11(8)13(18)20-14(2,3)4/h7,15H,6H2,1-5H3
InChIKeyAMOBWOCAOAFHHF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.13
Rot. Bonds4

About 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 87678336) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID87678336
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1C(=O)OC
InChIInChI=1S/C14H19NO5/c1-6-8-10(12(17)19-5)9(7-16)15-11(8)13(18)20-14(2,3)4/h7,15H,6H2,1-5H3
InChIKeyAMOBWOCAOAFHHF-UHFFFAOYSA-N
XLogP2.13
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate (CID 87678336) is 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate is CCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1C(=O)OC.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AMOBWOCAOAFHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-6-8-10(12(17)19-5)9(7-16)15-11(8)13(18)20-14(2,3)4/h7,15H,6H2,1-5H3.
What are the key properties of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 87678336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).