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

C13H21N3O2 — CID 118613893

IUPACtert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C3CC3)NC2C1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-9-10(7-16)15-11(14-9)8-4-5-8/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyCAKCOTDKFPRYLA-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.39
Rot. Bonds1

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

tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613893) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613893
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C3CC3)NC2C1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-9-10(7-16)15-11(14-9)8-4-5-8/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyCAKCOTDKFPRYLA-UHFFFAOYSA-N
XLogP1.39
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613893) is tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2N=C(C3CC3)NC2C1.
What is the InChIKey of tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is CAKCOTDKFPRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-9-10(7-16)15-11(14-9)8-4-5-8/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).