[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C11H13F3N2O3 — CID 166662526

IUPAC[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)C(F)(F)F)CCCC12
InChIInChI=1S/C11H13F3N2O3/c1-6-8-4-3-5-10(8,19-15-6)9(17)18-16-7(2)11(12,13)14/h8H,3-5H2,1-2H3/b16-7+
InChIKeyORLQSQZNNRIIQO-FRKPEAEDSA-N
MW278.23 g/mol
LogP2.41
Rot. Bonds2

About [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662526) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662526
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)C(F)(F)F)CCCC12
InChIInChI=1S/C11H13F3N2O3/c1-6-8-4-3-5-10(8,19-15-6)9(17)18-16-7(2)11(12,13)14/h8H,3-5H2,1-2H3/b16-7+
InChIKeyORLQSQZNNRIIQO-FRKPEAEDSA-N
XLogP2.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662526) is [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)O/N=C(\C)C(F)(F)F)CCCC12.
What is the InChIKey of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is ORLQSQZNNRIIQO-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6-8-4-3-5-10(8,19-15-6)9(17)18-16-7(2)11(12,13)14/h8H,3-5H2,1-2H3/b16-7+.
What are the key properties of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).