4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C10H12FN3O3S — CID 87390580

IUPAC4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(c2nc(/C=N/O)cs2)CC1
InChIInChI=1S/C10H12FN3O3S/c11-10(1-3-14(4-2-10)9(15)16)8-13-7(5-12-17)6-18-8/h5-6,17H,1-4H2,(H,15,16)/b12-5+
InChIKeyGRAHAWYRHOVOHO-LFYBBSHMSA-N
MW273.29 g/mol
LogP1.89
Rot. Bonds2

About 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 87390580) has the molecular formula C10H12FN3O3S and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID87390580
Molecular FormulaC10H12FN3O3S
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Name4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(c2nc(/C=N/O)cs2)CC1
InChIInChI=1S/C10H12FN3O3S/c11-10(1-3-14(4-2-10)9(15)16)8-13-7(5-12-17)6-18-8/h5-6,17H,1-4H2,(H,15,16)/b12-5+
InChIKeyGRAHAWYRHOVOHO-LFYBBSHMSA-N
XLogP1.89
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 87390580) is 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(F)(c2nc(/C=N/O)cs2)CC1.
What is the InChIKey of 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is GRAHAWYRHOVOHO-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H12FN3O3S/c11-10(1-3-14(4-2-10)9(15)16)8-13-7(5-12-17)6-18-8/h5-6,17H,1-4H2,(H,15,16)/b12-5+.
What are the key properties of 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87390580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).