(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C13H17F2N3O3 — CID 131686836

IUPAC(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCN(C)C(=O)C1=NO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]12
InChIInChI=1S/C13H17F2N3O3/c1-17(2)12(20)10-8-5-18(6-9(8)21-16-10)11(19)7-3-13(14,15)4-7/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyQCJHWACOOUOKQF-DTWKUNHWSA-N
MW301.29 g/mol
LogP0.33
Rot. Bonds2

About (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 131686836) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID131686836
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCN(C)C(=O)C1=NO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]12
InChIInChI=1S/C13H17F2N3O3/c1-17(2)12(20)10-8-5-18(6-9(8)21-16-10)11(19)7-3-13(14,15)4-7/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyQCJHWACOOUOKQF-DTWKUNHWSA-N
XLogP0.33
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide with MolForge

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Related Compounds

cyclopropyl-[3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
CID 134788782
(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide
CID 134787323
(3,3-difluorocyclobutyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 172646215
1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
CID 131686036
[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 155261572
ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
CID 89438236
2-[4-(3,3-difluorocyclobutanecarbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide
CID 131683528
(3,3-difluorocyclobutyl)-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 176702301
(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
CID 131696843
(3,3-difluorocyclobutyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131684804
(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690525

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 131686836) is (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is QCJHWACOOUOKQF-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-17(2)12(20)10-8-5-18(6-9(8)21-16-10)11(19)7-3-13(14,15)4-7/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 301.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 131686836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).