ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate

C11H15F2NO3 — CID 89446930

IUPACethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@]2(CC)CC(F)(F)C[C@H]12
InChIInChI=1S/C11H15F2NO3/c1-3-10-6-11(12,13)5-7(10)8(14-17-10)9(15)16-4-2/h7H,3-6H2,1-2H3/t7-,10-/m1/s1
InChIKeyGOIUVBRLYZRWGM-GMSGAONNSA-N
MW247.24 g/mol
LogP2.13
Rot. Bonds3

About ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate

ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate (PubChem CID 89446930) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
PubChem CID89446930
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Nameethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@]2(CC)CC(F)(F)C[C@H]12
InChIInChI=1S/C11H15F2NO3/c1-3-10-6-11(12,13)5-7(10)8(14-17-10)9(15)16-4-2/h7H,3-6H2,1-2H3/t7-,10-/m1/s1
InChIKeyGOIUVBRLYZRWGM-GMSGAONNSA-N
XLogP2.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
CID 89438236
diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
CID 139205973
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 92982943
ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
CID 100937843
ethyl 2-amino-4-(3,3-difluorocyclobutyl)thiophene-3-carboxylate
CID 139391371
ethyl 4,4-difluoro-6,6-dimethyloxane-2-carboxylate
CID 164536312
ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate
CID 86309043
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524
ethyl 3-(difluoromethyl)-2,3-dihydro-1,2,5-oxadiazole-4-carboxylate
CID 162616879
ethyl 3-cyclopropyl-1-[(3,3-difluoro-1-bicyclo[3.1.0]hexanyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylate
CID 171800552
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate (CID 89446930) is ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=NO[C@]2(CC)CC(F)(F)C[C@H]12.
What is the InChIKey of ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
The InChIKey is GOIUVBRLYZRWGM-GMSGAONNSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-3-10-6-11(12,13)5-7(10)8(14-17-10)9(15)16-4-2/h7H,3-6H2,1-2H3/t7-,10-/m1/s1.
What are the key properties of ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate has a molecular weight of 247.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 89446930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).