1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate

C11H15NO4 — CID 11241609

IUPAC1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-7H,1-4H3
InChIKeyBLKOYCNYVYTNAG-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.06
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate (PubChem CID 11241609) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate
PubChem CID11241609
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-7H,1-4H3
InChIKeyBLKOYCNYVYTNAG-UHFFFAOYSA-N
XLogP2.06
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-2-pyrrolecarboxylic acid
CID 81453
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
Ethyl 1-methylpyrrole-2-carboxylate
CID 90112
Methyl 1-methylpyrrole-2-carboxylate
CID 142178
Methyl 4-methylpyrrole-2-carboxylate
CID 205982
tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate
CID 5057005
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 4305964
(4-Fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 4791796
Methyl 1-(3-iodoprop-2-ynyl)pyrrole-2-carboxylate
CID 497083

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate (CID 11241609) is 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate is COC(=O)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate?
The InChIKey is BLKOYCNYVYTNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-7H,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of 2.06, 1 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 pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11241609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).