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

C12H17FN2O3 — CID 166662540

IUPAC[(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)C(C)F)CCCC12
InChIInChI=1S/C12H17FN2O3/c1-7(13)8(2)14-17-11(16)12-6-4-5-10(12)9(3)15-18-12/h7,10H,4-6H2,1-3H3/b14-8+
InChIKeyRZGHVSJPMKYFTJ-RIYZIHGNSA-N
MW256.28 g/mol
LogP2.21
Rot. Bonds3

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

[(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662540) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662540
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name[(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)C(C)F)CCCC12
InChIInChI=1S/C12H17FN2O3/c1-7(13)8(2)14-17-11(16)12-6-4-5-10(12)9(3)15-18-12/h7,10H,4-6H2,1-3H3/b14-8+
InChIKeyRZGHVSJPMKYFTJ-RIYZIHGNSA-N
XLogP2.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.21
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)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662540) is [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-3-fluorobutan-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(C)F)CCCC12.
What is the InChIKey of [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is RZGHVSJPMKYFTJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-7(13)8(2)14-17-11(16)12-6-4-5-10(12)9(3)15-18-12/h7,10H,4-6H2,1-3H3/b14-8+.
What are the key properties of [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-fluorobutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).