2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C12H16F3NO3 — CID 167416028

IUPAC2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC(C)C1=NOC2(C(=O)OCC(F)(F)F)CCCC12
InChIInChI=1S/C12H16F3NO3/c1-7(2)9-8-4-3-5-11(8,19-16-9)10(17)18-6-12(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyWDOMTAVNVGJPDP-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.67
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416028) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416028
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC(C)C1=NOC2(C(=O)OCC(F)(F)F)CCCC12
InChIInChI=1S/C12H16F3NO3/c1-7(2)9-8-4-3-5-11(8,19-16-9)10(17)18-6-12(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyWDOMTAVNVGJPDP-UHFFFAOYSA-N
XLogP2.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate with MolForge

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Related Compounds

ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 89446930
2-Fluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662421
methyl 6-fluoro-3,6-dimethyl-4,5-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662436
[(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662522
[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662526
2,2-Difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662529
2,2,2-Trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662531
3,3,3-Trifluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662532
[(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662540
methyl 4,4-difluoro-3-methyl-5,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662564
Methyl 5-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662572
Methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662573

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416028) is 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC(C)C1=NOC2(C(=O)OCC(F)(F)F)CCCC12.
What is the InChIKey of 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is WDOMTAVNVGJPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-7(2)9-8-4-3-5-11(8,19-16-9)10(17)18-6-12(13,14)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).