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

C11H16N4O2 — CID 144979281

IUPACtert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C#N)NC2C1
InChIInChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-5-7-8(6-15)14-9(4-12)13-7/h7-8H,5-6H2,1-3H3,(H,13,14)
InChIKeyOVVXAVSSTZEOKW-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.50
Rot. Bonds

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

tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 144979281) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID144979281
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Nametert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C#N)NC2C1
InChIInChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-5-7-8(6-15)14-9(4-12)13-7/h7-8H,5-6H2,1-3H3,(H,13,14)
InChIKeyOVVXAVSSTZEOKW-UHFFFAOYSA-N
XLogP0.50
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635440
tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67309952
tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67310465
tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67311327
tert-butyl (2S)-2-(4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70825328
tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate
CID 90935683
tert-butyl 2-cyclopropyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613893
tert-Butyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 118614415
tert-butyl 2-ethoxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614424
tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 129239380
Tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 163781550
Tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 166009193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 144979281) is tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2N=C(C#N)NC2C1.
What is the InChIKey of tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is OVVXAVSSTZEOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-5-7-8(6-15)14-9(4-12)13-7/h7-8H,5-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 144979281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).