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

C19H25F3N2O4 — CID 123981377

IUPACN-[(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
SMILESCC1(C)C2CCC(CNC(=O)C3C(=O)N4C(C(F)(F)F)OCC4(C)C3=O)C1C2
InChIInChI=1S/C19H25F3N2O4/c1-17(2)10-5-4-9(11(17)6-10)7-23-14(26)12-13(25)18(3)8-28-16(19(20,21)22)24(18)15(12)27/h9-12,16H,4-8H2,1-3H3,(H,23,26)
InChIKeyQDQQAQKSGWAALF-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.88
Rot. Bonds3

About 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

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 (PubChem CID 123981377) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID123981377
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC NameN-[(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
SMILESCC1(C)C2CCC(CNC(=O)C3C(=O)N4C(C(F)(F)F)OCC4(C)C3=O)C1C2
InChIInChI=1S/C19H25F3N2O4/c1-17(2)10-5-4-9(11(17)6-10)7-23-14(26)12-13(25)18(3)8-28-16(19(20,21)22)24(18)15(12)27/h9-12,16H,4-8H2,1-3H3,(H,23,26)
InChIKeyQDQQAQKSGWAALF-UHFFFAOYSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 162594379
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2CCC(CNC(=O)C3C(=O)N4C(C(F)(F)F)OCC4(C)C3=O)C1C2.
What is the InChIKey of 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?
The InChIKey is QDQQAQKSGWAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-17(2)10-5-4-9(11(17)6-10)7-23-14(26)12-13(25)18(3)8-28-16(19(20,21)22)24(18)15(12)27/h9-12,16H,4-8H2,1-3H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 402.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123981377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).