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

C9H11F2NO3 — CID 89438236

IUPACethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2CC(F)(F)C[C@H]12
InChIInChI=1S/C9H11F2NO3/c1-2-14-8(13)7-5-3-9(10,11)4-6(5)15-12-7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyLECUKWAZNOOYRO-NTSWFWBYSA-N
MW219.19 g/mol
LogP1.35
Rot. Bonds2

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

ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate (PubChem CID 89438236) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
PubChem CID89438236
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Nameethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2CC(F)(F)C[C@H]12
InChIInChI=1S/C9H11F2NO3/c1-2-14-8(13)7-5-3-9(10,11)4-6(5)15-12-7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyLECUKWAZNOOYRO-NTSWFWBYSA-N
XLogP1.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate (CID 89438236) is ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=NO[C@@H]2CC(F)(F)C[C@H]12.
What is the InChIKey of ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate?
The InChIKey is LECUKWAZNOOYRO-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H11F2NO3/c1-2-14-8(13)7-5-3-9(10,11)4-6(5)15-12-7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate?
ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 89438236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).