tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C14H21N3O3 — CID 118607896

IUPACtert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCn1c(C(C)=O)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O3/c1-6-17-11-8-16(13(19)20-14(3,4)5)7-10(11)15-12(17)9(2)18/h6-8H2,1-5H3
InChIKeyFTRWYGYOKDYXGJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118607896) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118607896
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCn1c(C(C)=O)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O3/c1-6-17-11-8-16(13(19)20-14(3,4)5)7-10(11)15-12(17)9(2)18/h6-8H2,1-5H3
InChIKeyFTRWYGYOKDYXGJ-UHFFFAOYSA-N
XLogP2.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118607899
Tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614444
Tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614450
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614474
Tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614502
tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979181
tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979551
Tert-butyl 3-ethyl-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944155
tert-butyl 4-(5,7-dimethyl-3-oxo-1H-imidazo[1,5-c]imidazol-2(3H)-yl)-1-piperidinecarboxylate
CID 23084249
tert-butyl 2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67311958
Tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613850
3-ethyl-5-hydroxy-N,N-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118607896) is tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CCn1c(C(C)=O)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is FTRWYGYOKDYXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-6-17-11-8-16(13(19)20-14(3,4)5)7-10(11)15-12(17)9(2)18/h6-8H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118607896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).