methyl 2-(3-fluoropiperidin-4-ylidene)acetate

C8H12FNO2 — CID 170169412

IUPACmethyl 2-(3-fluoropiperidin-4-ylidene)acetate
SMILESCOC(=O)C=C1CCNCC1F
InChIInChI=1S/C8H12FNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h4,7,10H,2-3,5H2,1H3
InChIKeyGRUNZNPUCAOBLG-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.42
Rot. Bonds1

About methyl 2-(3-fluoropiperidin-4-ylidene)acetate

methyl 2-(3-fluoropiperidin-4-ylidene)acetate (PubChem CID 170169412) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl 2-(3-fluoropiperidin-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoropiperidin-4-ylidene)acetate
PubChem CID170169412
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Namemethyl 2-(3-fluoropiperidin-4-ylidene)acetate
SMILESCOC(=O)C=C1CCNCC1F
InChIInChI=1S/C8H12FNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h4,7,10H,2-3,5H2,1H3
InChIKeyGRUNZNPUCAOBLG-UHFFFAOYSA-N
XLogP0.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoropiperidin-4-ylidene)acetate?
The IUPAC name of methyl 2-(3-fluoropiperidin-4-ylidene)acetate (CID 170169412) is methyl 2-(3-fluoropiperidin-4-ylidene)acetate.
What is the SMILES notation for methyl 2-(3-fluoropiperidin-4-ylidene)acetate?
The canonical SMILES for methyl 2-(3-fluoropiperidin-4-ylidene)acetate is COC(=O)C=C1CCNCC1F.
What is the InChIKey of methyl 2-(3-fluoropiperidin-4-ylidene)acetate?
The InChIKey is GRUNZNPUCAOBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h4,7,10H,2-3,5H2,1H3.
What are the key properties of methyl 2-(3-fluoropiperidin-4-ylidene)acetate?
methyl 2-(3-fluoropiperidin-4-ylidene)acetate has a molecular weight of 173.19 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoropiperidin-4-ylidene)acetate is sourced from PubChem (CID 170169412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).