1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate

C12H19NO4 — CID 11806783

IUPAC1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H19NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyWELXPCLLNLRTJM-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.07
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate (PubChem CID 11806783) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
PubChem CID11806783
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H19NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyWELXPCLLNLRTJM-UHFFFAOYSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-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

4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
CID 18316592
CID 18316592
ethyl 1-cyclopentyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 132822328
6-O-tert-butyl 3-O-ethyl 7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 165143435
dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate
CID 11110978
1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane
CID 142950861

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate (CID 11806783) is 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate is CCOC(=O)C1=CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate?
The InChIKey is WELXPCLLNLRTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate is sourced from PubChem (CID 11806783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).