tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate

C10H13NO3 — CID 141100817

IUPACtert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(=C=O)C1
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-5H,6H2,1-3H3
InChIKeyGKRXRHXWFIDBIS-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.51
Rot. Bonds

About tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate

tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate (PubChem CID 141100817) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
PubChem CID141100817
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nametert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(=C=O)C1
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-5H,6H2,1-3H3
InChIKeyGKRXRHXWFIDBIS-UHFFFAOYSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

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ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
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CID 58545566
CID 58545566
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate (CID 141100817) is tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(=C=O)C1.
What is the InChIKey of tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate?
The InChIKey is GKRXRHXWFIDBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate?
tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 141100817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).