3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide

C16H18N4O2 — CID 58042964

IUPAC3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide
SMILESNC(=O)c1cc(N2CC3CN(c4ccccc4)CC3C2)no1
InChIInChI=1S/C16H18N4O2/c17-16(21)14-6-15(18-22-14)20-9-11-7-19(8-12(11)10-20)13-4-2-1-3-5-13/h1-6,11-12H,7-10H2,(H2,17,21)
InChIKeyWBPWPQTWYMUPMU-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.35
Rot. Bonds3

About 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide

3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide (PubChem CID 58042964) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide
PubChem CID58042964
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide
SMILESNC(=O)c1cc(N2CC3CN(c4ccccc4)CC3C2)no1
InChIInChI=1S/C16H18N4O2/c17-16(21)14-6-15(18-22-14)20-9-11-7-19(8-12(11)10-20)13-4-2-1-3-5-13/h1-6,11-12H,7-10H2,(H2,17,21)
InChIKeyWBPWPQTWYMUPMU-UHFFFAOYSA-N
XLogP1.35
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide (CID 58042964) is 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide is NC(=O)c1cc(N2CC3CN(c4ccccc4)CC3C2)no1.
What is the InChIKey of 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is WBPWPQTWYMUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-16(21)14-6-15(18-22-14)20-9-11-7-19(8-12(11)10-20)13-4-2-1-3-5-13/h1-6,11-12H,7-10H2,(H2,17,21).
What are the key properties of 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide?
3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 58042964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).