tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate

C13H15NO3S — CID 102151559

IUPACtert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccs2)=CC1=O
InChIInChI=1S/C13H15NO3S/c1-13(2,3)17-12(16)14-8-9(7-11(14)15)10-5-4-6-18-10/h4-7H,8H2,1-3H3
InChIKeyXZRGFWLWVXJNRR-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate

tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate (PubChem CID 102151559) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
PubChem CID102151559
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nametert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccs2)=CC1=O
InChIInChI=1S/C13H15NO3S/c1-13(2,3)17-12(16)14-8-9(7-11(14)15)10-5-4-6-18-10/h4-7H,8H2,1-3H3
InChIKeyXZRGFWLWVXJNRR-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740
tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
CID 11850858
tert-butyl 4-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 68777852
tert-butyl 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
CID 46532994
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl 4-amino-5-ethyl-3-thiophen-2-ylpyrazole-1-carboxylate
CID 42685560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate (CID 102151559) is tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cccs2)=CC1=O.
What is the InChIKey of tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate?
The InChIKey is XZRGFWLWVXJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2,3)17-12(16)14-8-9(7-11(14)15)10-5-4-6-18-10/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate?
tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 102151559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).