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

C11H14F2N2O3 — CID 166662522

IUPAC[(E)-1,1-difluoropropan-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)CCCC12
InChIInChI=1S/C11H14F2N2O3/c1-6-8-4-3-5-11(8,18-15-6)10(16)17-14-7(2)9(12)13/h8-9H,3-5H2,1-2H3/b14-7+
InChIKeyDOVGJFLCRFVWJO-VGOFMYFVSA-N
MW260.24 g/mol
LogP2.12
Rot. Bonds3

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

[(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662522) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662522
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name[(E)-1,1-difluoropropan-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)CCCC12
InChIInChI=1S/C11H14F2N2O3/c1-6-8-4-3-5-11(8,18-15-6)10(16)17-14-7(2)9(12)13/h8-9H,3-5H2,1-2H3/b14-7+
InChIKeyDOVGJFLCRFVWJO-VGOFMYFVSA-N
XLogP2.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.12
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-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662522) is [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-1,1-difluoropropan-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)CCCC12.
What is the InChIKey of [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is DOVGJFLCRFVWJO-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-6-8-4-3-5-11(8,18-15-6)10(16)17-14-7(2)9(12)13/h8-9H,3-5H2,1-2H3/b14-7+.
What are the key properties of [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 260.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-difluoropropan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).