tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate

C12H16N2O3 — CID 12967141

IUPACtert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c[nH]cc2C1=O
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)14-5-4-8-6-13-7-9(8)10(14)15/h6-7,13H,4-5H2,1-3H3
InChIKeyFHRVAHAYGGIFQX-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.95
Rot. Bonds

About tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 12967141) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID12967141
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c[nH]cc2C1=O
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)14-5-4-8-6-13-7-9(8)10(14)15/h6-7,13H,4-5H2,1-3H3
InChIKeyFHRVAHAYGGIFQX-UHFFFAOYSA-N
XLogP1.95
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 68524098
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 12967141) is tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c[nH]cc2C1=O.
What is the InChIKey of tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is FHRVAHAYGGIFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)14-5-4-8-6-13-7-9(8)10(14)15/h6-7,13H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 12967141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).