methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate

C9H11F2NO3 — CID 166662576

IUPACmethyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CC(F)(F)CC1C(C)=NO2
InChIInChI=1S/C9H11F2NO3/c1-5-6-3-8(10,11)4-9(6,15-12-5)7(13)14-2/h6H,3-4H2,1-2H3
InChIKeyUVWRWMWCTPQSBC-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.35
Rot. Bonds1

About methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662576) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662576
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Namemethyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CC(F)(F)CC1C(C)=NO2
InChIInChI=1S/C9H11F2NO3/c1-5-6-3-8(10,11)4-9(6,15-12-5)7(13)14-2/h6H,3-4H2,1-2H3
InChIKeyUVWRWMWCTPQSBC-UHFFFAOYSA-N
XLogP1.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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 methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662576) is methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CC(F)(F)CC1C(C)=NO2.
What is the InChIKey of methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is UVWRWMWCTPQSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3/c1-5-6-3-8(10,11)4-9(6,15-12-5)7(13)14-2/h6H,3-4H2,1-2H3.
What are the key properties of methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate?
methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-3-methyl-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).