tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate

C12H20N4O3 — CID 163781550

IUPACtert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCN1C(C(N)=O)=NC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)16-5-7-8(6-16)15(4)10(14-7)9(13)17/h7-8H,5-6H2,1-4H3,(H2,13,17)
InChIKeyMOZPLEGRTJAIPO-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.20
Rot. Bonds1

About tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 163781550) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID163781550
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nametert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCN1C(C(N)=O)=NC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)16-5-7-8(6-16)15(4)10(14-7)9(13)17/h7-8H,5-6H2,1-4H3,(H2,13,17)
InChIKeyMOZPLEGRTJAIPO-UHFFFAOYSA-N
XLogP-0.20
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate with MolForge

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Related Compounds

Tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979323
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 2-cyano-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979281
Tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 166009193
tert-butyl 6-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398322
tert-butyl 6-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398330
tert-butyl 6-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106258143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 163781550) is tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate is CN1C(C(N)=O)=NC2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is MOZPLEGRTJAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)16-5-7-8(6-16)15(4)10(14-7)9(13)17/h7-8H,5-6H2,1-4H3,(H2,13,17).
What are the key properties of tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 268.32 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-3-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 163781550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).