1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate

C13H17NO4 — CID 139497848

IUPAC1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
SMILESC=Cc1cc(C(=O)OC)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H17NO4/c1-6-9-7-10(11(15)17-5)14(8-9)12(16)18-13(2,3)4/h6-8H,1H2,2-5H3
InChIKeySVACKHFHPVHEEO-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.70
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate (PubChem CID 139497848) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
PubChem CID139497848
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
SMILESC=Cc1cc(C(=O)OC)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H17NO4/c1-6-9-7-10(11(15)17-5)14(8-9)12(16)18-13(2,3)4/h6-8H,1H2,2-5H3
InChIKeySVACKHFHPVHEEO-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
CID 155793118
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
CID 139497955
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
CID 86646208
4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
CID 172556704
1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
CID 71762424
1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate
CID 10894133
methyl 5-ethenyl-1-methyl-2-oxopyridine-3-carboxylate
CID 176972343

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate (CID 139497848) is 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate is C=Cc1cc(C(=O)OC)n(C(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate?
The InChIKey is SVACKHFHPVHEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-6-9-7-10(11(15)17-5)14(8-9)12(16)18-13(2,3)4/h6-8H,1H2,2-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate is sourced from PubChem (CID 139497848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).