5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate

C14H19F2N3O4 — CID 118607899

IUPAC5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc2c(n1C(F)F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H19F2N3O4/c1-5-22-11(20)10-17-8-6-18(13(21)23-14(2,3)4)7-9(8)19(10)12(15)16/h12H,5-7H2,1-4H3
InChIKeyKQPLQCFVLCRNQQ-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.71
Rot. Bonds3

About 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate (PubChem CID 118607899) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
PubChem CID118607899
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc2c(n1C(F)F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H19F2N3O4/c1-5-22-11(20)10-17-8-6-18(13(21)23-14(2,3)4)7-9(8)19(10)12(15)16/h12H,5-7H2,1-4H3
InChIKeyKQPLQCFVLCRNQQ-UHFFFAOYSA-N
XLogP2.71
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate (CID 118607899) is 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate is CCOC(=O)c1nc2c(n1C(F)F)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
The InChIKey is KQPLQCFVLCRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O4/c1-5-22-11(20)10-17-8-6-18(13(21)23-14(2,3)4)7-9(8)19(10)12(15)16/h12H,5-7H2,1-4H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate is sourced from PubChem (CID 118607899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).