diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate

C12H19FO4 — CID 154714218

IUPACdiethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)(F)C1
InChIInChI=1S/C12H19FO4/c1-4-16-9(14)12(10(15)17-5-2)7-6-11(3,13)8-12/h4-8H2,1-3H3
InChIKeyHMBNBMMTXCVHKR-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.01
Rot. Bonds4

About diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate

diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 154714218) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID154714218
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Namediethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)(F)C1
InChIInChI=1S/C12H19FO4/c1-4-16-9(14)12(10(15)17-5-2)7-6-11(3,13)8-12/h4-8H2,1-3H3
InChIKeyHMBNBMMTXCVHKR-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate (CID 154714218) is diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C)(F)C1.
What is the InChIKey of diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is HMBNBMMTXCVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO4/c1-4-16-9(14)12(10(15)17-5-2)7-6-11(3,13)8-12/h4-8H2,1-3H3.
What are the key properties of diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate?
diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 246.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 154714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).