2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C23H25N3O4 — CID 3859666

IUPAC2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESCC(C)(C)c1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)15-11-9-14(10-12-15)19-18-20(30-25(19)13-17(24)27)22(29)26(21(18)28)16-7-5-4-6-8-16/h4-12,18-20H,13H2,1-3H3,(H2,24,27)
InChIKeyZIRPUOVVYDWQJE-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.32
Rot. Bonds4

About 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3859666) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
PubChem CID3859666
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESCC(C)(C)c1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)15-11-9-14(10-12-15)19-18-20(30-25(19)13-17(24)27)22(29)26(21(18)28)16-7-5-4-6-8-16/h4-12,18-20H,13H2,1-3H3,(H2,24,27)
InChIKeyZIRPUOVVYDWQJE-UHFFFAOYSA-N
XLogP2.32
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702008
2-[3-(3,5-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859452
2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3330216
(3S,3aS,6aR)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761282
(3S,3aR,6aS)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2009981
3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3841330
2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 4985476
2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3726912
2-(4,6-dioxo-5-phenyl-3-quinolin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)acetamide
CID 3573183
(3R,3aR,6aS)-3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575805
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360487
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845385

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3859666) is 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is CC(C)(C)c1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The InChIKey is ZIRPUOVVYDWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)15-11-9-14(10-12-15)19-18-20(30-25(19)13-17(24)27)22(29)26(21(18)28)16-7-5-4-6-8-16/h4-12,18-20H,13H2,1-3H3,(H2,24,27).
What are the key properties of 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3859666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).