2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C13H19NO4 — CID 658733

IUPAC2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C13H19NO4/c1-5-6-7-18-13(16)11-8(2)10(9(3)14-11)12(15)17-4/h14H,5-7H2,1-4H3
InChIKeyOHNHXZXSADNGAV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.38
Rot. Bonds5

About 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 658733) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID658733
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C13H19NO4/c1-5-6-7-18-13(16)11-8(2)10(9(3)14-11)12(15)17-4/h14H,5-7H2,1-4H3
InChIKeyOHNHXZXSADNGAV-UHFFFAOYSA-N
XLogP2.38
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 658733) is 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OHNHXZXSADNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-6-7-18-13(16)11-8(2)10(9(3)14-11)12(15)17-4/h14H,5-7H2,1-4H3.
What are the key properties of 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 658733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).