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

C20H25N3O4 — CID 3750242

IUPAC3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide
SMILESNC(=O)CCN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccccc1
InChIInChI=1S/C20H25N3O4/c21-15(24)11-12-22-17(13-7-3-1-4-8-13)16-18(27-22)20(26)23(19(16)25)14-9-5-2-6-10-14/h1,3-4,7-8,14,16-18H,2,5-6,9-12H2,(H2,21,24)
InChIKeyRHPMDDDZSYEBPH-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.54
Rot. Bonds5

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

3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide (PubChem CID 3750242) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide
PubChem CID3750242
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide
SMILESNC(=O)CCN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccccc1
InChIInChI=1S/C20H25N3O4/c21-15(24)11-12-22-17(13-7-3-1-4-8-13)16-18(27-22)20(26)23(19(16)25)14-9-5-2-6-10-14/h1,3-4,7-8,14,16-18H,2,5-6,9-12H2,(H2,21,24)
InChIKeyRHPMDDDZSYEBPH-UHFFFAOYSA-N
XLogP1.54
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.54
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-(5-cyclohexyl-3-naphthalen-2-yl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)acetamide
CID 5015865
2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3522133
2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 134083025
2-[5-cyclohexyl-3-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
CID 3675262
2-[5-cyclohexyl-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-methoxyethyl)acetamide
CID 134082937
(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6593595
3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5192018
3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
CID 3796899
3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
CID 3752498
3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
CID 4834977
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
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115003919

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide?
The IUPAC name of 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide (CID 3750242) is 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide.
What is the SMILES notation for 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide?
The canonical SMILES for 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide is NC(=O)CCN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccccc1.
What is the InChIKey of 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide?
The InChIKey is RHPMDDDZSYEBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-15(24)11-12-22-17(13-7-3-1-4-8-13)16-18(27-22)20(26)23(19(16)25)14-9-5-2-6-10-14/h1,3-4,7-8,14,16-18H,2,5-6,9-12H2,(H2,21,24).
What are the key properties of 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide?
3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide has a molecular weight of 371.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide is sourced from PubChem (CID 3750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).