tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C10H15N3O2 — CID 25324786

IUPACtert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc[nH]c2C1
InChIInChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyNMISNVXMWMBRGM-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.66
Rot. Bonds

About tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 25324786) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID25324786
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Nametert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc[nH]c2C1
InChIInChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyNMISNVXMWMBRGM-UHFFFAOYSA-N
XLogP1.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 68717761
tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979551
butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 172746852
tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
CID 107257410
N-(tert-butyl)-N'-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
CID 56747975
1-[(5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-one
CID 45120704
5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 54262321
5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 58798983
tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate
CID 66805551
tert-butyl 2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67311958
5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 89117490
5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 89117713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 25324786) is tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc[nH]c2C1.
What is the InChIKey of tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is NMISNVXMWMBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 209.25 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 25324786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).