tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate

C11H14N2O2 — CID 141185155

IUPACtert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2cc[nH]c2c1
InChIInChI=1S/C11H14N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13/h4-7,12H,1-3H3
InChIKeyGGWSRFNHDAIQBW-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.75
Rot. Bonds

About tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate

tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate (PubChem CID 141185155) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
PubChem CID141185155
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Nametert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2cc[nH]c2c1
InChIInChI=1S/C11H14N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13/h4-7,12H,1-3H3
InChIKeyGGWSRFNHDAIQBW-UHFFFAOYSA-N
XLogP2.75
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 141272011
1H-pyrrolo[3,4-b]pyrrole-5-carboxylic acid
CID 150467473
tert-butyl 5-(4-fluorophenyl)isoindole-2-carboxylate
CID 155273031
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 3-(1H-indol-5-ylamino)azetidine-1-carboxylate
CID 63303300
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl N-(1H-indol-5-yl)-N-methylcarbamate
CID 121004439
tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate
CID 166694014
tert-butyl 3-naphthalen-1-yl-4-trimethylsilylpyrrole-1-carboxylate
CID 10642616
tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate (CID 141185155) is tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate is CC(C)(C)OC(=O)n1cc2cc[nH]c2c1.
What is the InChIKey of tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
The InChIKey is GGWSRFNHDAIQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13/h4-7,12H,1-3H3.
What are the key properties of tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate has a molecular weight of 206.25 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 141185155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).