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

C11H19N3O2 — CID 67310465

IUPACtert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C11H19N3O2/c1-7-12-8-5-14(6-9(8)13-7)10(15)16-11(2,3)4/h8-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyMHVVQGOWBHSEPD-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.00
Rot. Bonds

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

tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 67310465) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID67310465
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C11H19N3O2/c1-7-12-8-5-14(6-9(8)13-7)10(15)16-11(2,3)4/h8-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyMHVVQGOWBHSEPD-UHFFFAOYSA-N
XLogP1.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 67310465) is tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC1=NC2CN(C(=O)OC(C)(C)C)CC2N1.
What is the InChIKey of tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is MHVVQGOWBHSEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7-12-8-5-14(6-9(8)13-7)10(15)16-11(2,3)4/h8-9H,5-6H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 67310465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).