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

C19H23F3N2O4 — CID 123378985

IUPACN-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC12COC(C(F)(F)F)N1C(=O)C(C(=O)NC13CC4CC(CC(C4)C1)C3)C2=O
InChIInChI=1S/C19H23F3N2O4/c1-17-8-28-16(19(20,21)22)24(17)15(27)12(13(17)25)14(26)23-18-5-9-2-10(6-18)4-11(3-9)7-18/h9-12,16H,2-8H2,1H3,(H,23,26)
InChIKeyWVOJJYUALOOSQP-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.78
Rot. Bonds2

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

N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 123378985) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID123378985
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC NameN-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC12COC(C(F)(F)F)N1C(=O)C(C(=O)NC13CC4CC(CC(C4)C1)C3)C2=O
InChIInChI=1S/C19H23F3N2O4/c1-17-8-28-16(19(20,21)22)24(17)15(27)12(13(17)25)14(26)23-18-5-9-2-10(6-18)4-11(3-9)7-18/h9-12,16H,2-8H2,1H3,(H,23,26)
InChIKeyWVOJJYUALOOSQP-UHFFFAOYSA-N
XLogP1.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-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
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-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 123378985) is N-(1-adamantyl)-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-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CC12COC(C(F)(F)F)N1C(=O)C(C(=O)NC13CC4CC(CC(C4)C1)C3)C2=O.
What is the InChIKey of N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is WVOJJYUALOOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-17-8-28-16(19(20,21)22)24(17)15(27)12(13(17)25)14(26)23-18-5-9-2-10(6-18)4-11(3-9)7-18/h9-12,16H,2-8H2,1H3,(H,23,26).
What are the key properties of N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 123378985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).