3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate

C14H20N2O6 — CID 10638833

IUPAC3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)Nn1c(C)c(C(=O)OC)c(C(=O)OCC)c1C
InChIInChI=1S/C14H20N2O6/c1-6-21-13(18)11-9(4)16(15-14(19)22-7-2)8(3)10(11)12(17)20-5/h6-7H2,1-5H3,(H,15,19)
InChIKeyMVYPGBIBOQHAQX-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.77
Rot. Bonds5

About 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate

3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 10638833) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID10638833
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)Nn1c(C)c(C(=O)OC)c(C(=O)OCC)c1C
InChIInChI=1S/C14H20N2O6/c1-6-21-13(18)11-9(4)16(15-14(19)22-7-2)8(3)10(11)12(17)20-5/h6-7H2,1-5H3,(H,15,19)
InChIKeyMVYPGBIBOQHAQX-UHFFFAOYSA-N
XLogP1.77
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 10638833) is 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)Nn1c(C)c(C(=O)OC)c(C(=O)OCC)c1C.
What is the InChIKey of 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is MVYPGBIBOQHAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-6-21-13(18)11-9(4)16(15-14(19)22-7-2)8(3)10(11)12(17)20-5/h6-7H2,1-5H3,(H,15,19).
What are the key properties of 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10638833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).