2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine

C10H16FN3O4 — CID 142306509

IUPAC2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine
SMILESCC1=CC2CN(C1)C(=O)N2OC(F)C(=O)O.CN
InChIInChI=1S/C9H11FN2O4.CH5N/c1-5-2-6-4-11(3-5)9(15)12(6)16-7(10)8(13)14;1-2/h2,6-7H,3-4H2,1H3,(H,13,14);2H2,1H3
InChIKeyVNWYFNWFOQBADC-UHFFFAOYSA-N
MW261.25 g/mol
LogP-0.06
Rot. Bonds3

About 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine

2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine (PubChem CID 142306509) has the molecular formula C10H16FN3O4 and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine.

Molecular Properties

Compound Name2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine
PubChem CID142306509
Molecular FormulaC10H16FN3O4
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine
SMILESCC1=CC2CN(C1)C(=O)N2OC(F)C(=O)O.CN
InChIInChI=1S/C9H11FN2O4.CH5N/c1-5-2-6-4-11(3-5)9(15)12(6)16-7(10)8(13)14;1-2/h2,6-7H,3-4H2,1H3,(H,13,14);2H2,1H3
InChIKeyVNWYFNWFOQBADC-UHFFFAOYSA-N
XLogP-0.06
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine 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 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine?
The IUPAC name of 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine (CID 142306509) is 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine.
What is the SMILES notation for 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine?
The canonical SMILES for 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine is CC1=CC2CN(C1)C(=O)N2OC(F)C(=O)O.CN.
What is the InChIKey of 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine?
The InChIKey is VNWYFNWFOQBADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O4.CH5N/c1-5-2-6-4-11(3-5)9(15)12(6)16-7(10)8(13)14;1-2/h2,6-7H,3-4H2,1H3,(H,13,14);2H2,1H3.
What are the key properties of 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine?
2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine has a molecular weight of 261.25 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine is sourced from PubChem (CID 142306509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).