1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate

C13H21NO4 — CID 154719820

IUPAC1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO4/c1-6-17-11(15)10-7-8-14(9(10)2)12(16)18-13(3,4)5/h6-8H2,1-5H3
InChIKeyLVSVXBSKNKYSNF-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.46
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate (PubChem CID 154719820) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate
PubChem CID154719820
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO4/c1-6-17-11(15)10-7-8-14(9(10)2)12(16)18-13(3,4)5/h6-8H2,1-5H3
InChIKeyLVSVXBSKNKYSNF-UHFFFAOYSA-N
XLogP2.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate (CID 154719820) is 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate is CCOC(=O)C1=C(C)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate?
The InChIKey is LVSVXBSKNKYSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-17-11(15)10-7-8-14(9(10)2)12(16)18-13(3,4)5/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.46, 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 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate is sourced from PubChem (CID 154719820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).