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

C11H15FN2O3 — CID 166662517

IUPAC[(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)CF)CCCC12
InChIInChI=1S/C11H15FN2O3/c1-7(6-12)13-16-10(15)11-5-3-4-9(11)8(2)14-17-11/h9H,3-6H2,1-2H3/b13-7+
InChIKeyNEGIRQKVTWTGCZ-NTUHNPAUSA-N
MW242.25 g/mol
LogP1.82
Rot. Bonds3

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

[(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662517) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662517
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name[(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)CF)CCCC12
InChIInChI=1S/C11H15FN2O3/c1-7(6-12)13-16-10(15)11-5-3-4-9(11)8(2)14-17-11/h9H,3-6H2,1-2H3/b13-7+
InChIKeyNEGIRQKVTWTGCZ-NTUHNPAUSA-N
XLogP1.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.82
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-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662517) is [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)O/N=C(\C)CF)CCCC12.
What is the InChIKey of [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is NEGIRQKVTWTGCZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7(6-12)13-16-10(15)11-5-3-4-9(11)8(2)14-17-11/h9H,3-6H2,1-2H3/b13-7+.
What are the key properties of [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 242.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-fluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).