4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate

C14H19NO5 — CID 101339604

IUPAC4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)OCC1CO1
InChIInChI=1S/C14H19NO5/c1-8-10(12(16)20-14(2,3)4)5-15-11(8)13(17)19-7-9-6-18-9/h5,9,15H,6-7H2,1-4H3
InChIKeyWQADYVQMHLHSPD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.83
Rot. Bonds4

About 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 101339604) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID101339604
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)OCC1CO1
InChIInChI=1S/C14H19NO5/c1-8-10(12(16)20-14(2,3)4)5-15-11(8)13(17)19-7-9-6-18-9/h5,9,15H,6-7H2,1-4H3
InChIKeyWQADYVQMHLHSPD-UHFFFAOYSA-N
XLogP1.83
TPSA80.92 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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
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
4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 177290568
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 101339604) is 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate is Cc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)OCC1CO1.
What is the InChIKey of 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WQADYVQMHLHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-10(12(16)20-14(2,3)4)5-15-11(8)13(17)19-7-9-6-18-9/h5,9,15H,6-7H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-(oxiran-2-ylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 101339604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).