fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate

C12H18FNO3 — CID 174632359

IUPACfluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate
SMILESCCCC(=O)C(=CN1CCCCC1)C(=O)OF
InChIInChI=1S/C12H18FNO3/c1-2-6-11(15)10(12(16)17-13)9-14-7-4-3-5-8-14/h9H,2-8H2,1H3
InChIKeySBBNHMMXVMXWLL-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.15
Rot. Bonds5

About fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate

fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate (PubChem CID 174632359) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate.

Molecular Properties

Compound Namefluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate
PubChem CID174632359
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Namefluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate
SMILESCCCC(=O)C(=CN1CCCCC1)C(=O)OF
InChIInChI=1S/C12H18FNO3/c1-2-6-11(15)10(12(16)17-13)9-14-7-4-3-5-8-14/h9H,2-8H2,1H3
InChIKeySBBNHMMXVMXWLL-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate?
The IUPAC name of fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate (CID 174632359) is fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate.
What is the SMILES notation for fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate?
The canonical SMILES for fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate is CCCC(=O)C(=CN1CCCCC1)C(=O)OF.
What is the InChIKey of fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate?
The InChIKey is SBBNHMMXVMXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-2-6-11(15)10(12(16)17-13)9-14-7-4-3-5-8-14/h9H,2-8H2,1H3.
What are the key properties of fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate?
fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate has a molecular weight of 243.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-oxo-2-(piperidin-1-ylmethylidene)hexanoate is sourced from PubChem (CID 174632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).