(2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid

C12H13FN4O5 — CID 155922469

IUPAC(2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCC#N
InChIInChI=1S/C12H13FN4O5/c1-6-4-7-5-16(8(6)10(18)15-3-2-14)12(21)17(7)22-9(13)11(19)20/h4,7-9H,3,5H2,1H3,(H,15,18)(H,19,20)/t7-,8-,9+/m0/s1
InChIKeyOOBLDYJFUBJOPF-XHNCKOQMSA-N
MW312.26 g/mol
LogP-0.63
Rot. Bonds5

About (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid

(2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (PubChem CID 155922469) has the molecular formula C12H13FN4O5 and a molecular weight of 312.26 g/mol. Its IUPAC name is (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
PubChem CID155922469
Molecular FormulaC12H13FN4O5
Molecular Weight312.26 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCC#N
InChIInChI=1S/C12H13FN4O5/c1-6-4-7-5-16(8(6)10(18)15-3-2-14)12(21)17(7)22-9(13)11(19)20/h4,7-9H,3,5H2,1H3,(H,15,18)(H,19,20)/t7-,8-,9+/m0/s1
InChIKeyOOBLDYJFUBJOPF-XHNCKOQMSA-N
XLogP-0.63
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic 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 (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (CID 155922469) is (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is CC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The InChIKey is OOBLDYJFUBJOPF-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H13FN4O5/c1-6-4-7-5-16(8(6)10(18)15-3-2-14)12(21)17(7)22-9(13)11(19)20/h4,7-9H,3,5H2,1H3,(H,15,18)(H,19,20)/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
(2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid has a molecular weight of 312.26 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,5S)-2-(cyanomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 155922469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).