N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide

C20H27F3N2O4 — CID 123365252

IUPACN-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC1CC2CC(C)CC(NC(=O)C3C(=O)N4C(C(F)(F)F)OCC4(C)C3=O)(C1)C2
InChIInChI=1S/C20H27F3N2O4/c1-10-4-12-5-11(2)7-19(6-10,8-12)24-15(27)13-14(26)18(3)9-29-17(20(21,22)23)25(18)16(13)28/h10-13,17H,4-9H2,1-3H3,(H,24,27)
InChIKeyMKDDBJPHCXJSJV-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.41
Rot. Bonds2

About N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide

N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 123365252) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound NameN-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID123365252
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC NameN-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC1CC2CC(C)CC(NC(=O)C3C(=O)N4C(C(F)(F)F)OCC4(C)C3=O)(C1)C2
InChIInChI=1S/C20H27F3N2O4/c1-10-4-12-5-11(2)7-19(6-10,8-12)24-15(27)13-14(26)18(3)9-29-17(20(21,22)23)25(18)16(13)28/h10-13,17H,4-9H2,1-3H3,(H,24,27)
InChIKeyMKDDBJPHCXJSJV-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide with MolForge

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Related Compounds

N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123378985
N-(1-adamantyl)-3-methyl-5,7-dioxo-3-(trifluoromethyl)-1,7a-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123472082
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123981377
(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123228359
N-(1-adamantylmethyl)-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123516043
(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123944490

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 123365252) is N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CC1CC2CC(C)CC(NC(=O)C3C(=O)N4C(C(F)(F)F)OCC4(C)C3=O)(C1)C2.
What is the InChIKey of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is MKDDBJPHCXJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-10-4-12-5-11(2)7-19(6-10,8-12)24-15(27)13-14(26)18(3)9-29-17(20(21,22)23)25(18)16(13)28/h10-13,17H,4-9H2,1-3H3,(H,24,27).
What are the key properties of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 123365252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).