5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate

C13H19N3O4 — CID 118614041

IUPAC5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O4/c1-5-19-11(17)10-14-8-6-16(7-9(8)15-10)12(18)20-13(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKeyRYLDBVVCUHXTJE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.84
Rot. Bonds2

About 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate (PubChem CID 118614041) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
PubChem CID118614041
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O4/c1-5-19-11(17)10-14-8-6-16(7-9(8)15-10)12(18)20-13(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKeyRYLDBVVCUHXTJE-UHFFFAOYSA-N
XLogP1.84
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate with MolForge

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Related Compounds

5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
CID 118798371
tert-butyl 2-(1-amino-2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 83949400
tert-butyl 2-(3-hydroxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614475
tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 83949409
ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride
CID 166000101
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;ethane;molecular hydrogen
CID 162722493
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
CID 70859855
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate (CID 118614041) is 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate is CCOC(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
The InChIKey is RYLDBVVCUHXTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-19-11(17)10-14-8-6-16(7-9(8)15-10)12(18)20-13(2,3)4/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate is sourced from PubChem (CID 118614041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).