3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C11H14F3NO3 — CID 166662532

IUPAC3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)OCCC(F)(F)F)CCCC12
InChIInChI=1S/C11H14F3NO3/c1-7-8-3-2-4-10(8,18-15-7)9(16)17-6-5-11(12,13)14/h8H,2-6H2,1H3
InChIKeyLBRMQWILVVWPTO-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.43
Rot. Bonds3

About 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662532) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662532
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)OCCC(F)(F)F)CCCC12
InChIInChI=1S/C11H14F3NO3/c1-7-8-3-2-4-10(8,18-15-7)9(16)17-6-5-11(12,13)14/h8H,2-6H2,1H3
InChIKeyLBRMQWILVVWPTO-UHFFFAOYSA-N
XLogP2.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662532) is 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)OCCC(F)(F)F)CCCC12.
What is the InChIKey of 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is LBRMQWILVVWPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-7-8-3-2-4-10(8,18-15-7)9(16)17-6-5-11(12,13)14/h8H,2-6H2,1H3.
What are the key properties of 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).