tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C12H21N3O3 — CID 118614424

IUPACtert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCOC1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C12H21N3O3/c1-5-17-10-13-8-6-15(7-9(8)14-10)11(16)18-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyJRFZGVWBKKIYCX-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.97
Rot. Bonds1

About tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614424) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614424
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCOC1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C12H21N3O3/c1-5-17-10-13-8-6-15(7-9(8)14-10)11(16)18-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyJRFZGVWBKKIYCX-UHFFFAOYSA-N
XLogP0.97
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614424) is tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CCOC1=NC2CN(C(=O)OC(C)(C)C)CC2N1.
What is the InChIKey of tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is JRFZGVWBKKIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-17-10-13-8-6-15(7-9(8)14-10)11(16)18-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).