3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid

C8H12FNO3 — CID 68523785

IUPAC3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=CCO)C(F)C1
InChIInChI=1S/C8H12FNO3/c9-7-5-10(8(12)13)3-1-6(7)2-4-11/h2,7,11H,1,3-5H2,(H,12,13)
InChIKeyPHFLDWVLKFAXRU-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.63
Rot. Bonds1

About 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid

3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid (PubChem CID 68523785) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid
PubChem CID68523785
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=CCO)C(F)C1
InChIInChI=1S/C8H12FNO3/c9-7-5-10(8(12)13)3-1-6(7)2-4-11/h2,7,11H,1,3-5H2,(H,12,13)
InChIKeyPHFLDWVLKFAXRU-UHFFFAOYSA-N
XLogP0.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid (CID 68523785) is 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid is O=C(O)N1CCC(=CCO)C(F)C1.
What is the InChIKey of 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid?
The InChIKey is PHFLDWVLKFAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c9-7-5-10(8(12)13)3-1-6(7)2-4-11/h2,7,11H,1,3-5H2,(H,12,13).
What are the key properties of 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid?
3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid has a molecular weight of 189.19 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 68523785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).