(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C14H12FNO4S — CID 70371258

IUPAC(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1COc1cccc(F)c1
InChIInChI=1S/C14H12FNO4S/c15-8-2-1-3-9(4-8)20-7-11-10(14(18)19)6-16-12(17)5-13(16)21-11/h1-4,6,11,13H,5,7H2,(H,18,19)/t11?,13-/m1/s1
InChIKeyIRYJDXXTMQPFBJ-GLGOKHISSA-N
MW309.32 g/mol
LogP1.85
Rot. Bonds4

About (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70371258) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70371258
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1COc1cccc(F)c1
InChIInChI=1S/C14H12FNO4S/c15-8-2-1-3-9(4-8)20-7-11-10(14(18)19)6-16-12(17)5-13(16)21-11/h1-4,6,11,13H,5,7H2,(H,18,19)/t11?,13-/m1/s1
InChIKeyIRYJDXXTMQPFBJ-GLGOKHISSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70371258) is (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C[C@H]2SC1COc1cccc(F)c1.
What is the InChIKey of (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is IRYJDXXTMQPFBJ-GLGOKHISSA-N. The full InChI is InChI=1S/C14H12FNO4S/c15-8-2-1-3-9(4-8)20-7-11-10(14(18)19)6-16-12(17)5-13(16)21-11/h1-4,6,11,13H,5,7H2,(H,18,19)/t11?,13-/m1/s1.
What are the key properties of (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70371258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).