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

C10H12FN3O5 — CID 155922440

IUPAC2-[[(2S,5S)-2-carbamoyl-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)N2OC(F)C(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5-,6-,7?/m0/s1
InChIKeyHBJXCJGYADJSFE-WABBHOIFSA-N
MW273.22 g/mol
LogP-0.78
Rot. Bonds4

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

2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (PubChem CID 155922440) has the molecular formula C10H12FN3O5 and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
PubChem CID155922440
Molecular FormulaC10H12FN3O5
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-[[(2S,5S)-2-carbamoyl-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)N2OC(F)C(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5-,6-,7?/m0/s1
InChIKeyHBJXCJGYADJSFE-WABBHOIFSA-N
XLogP-0.78
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134348014
CID 146170992
CID 146170992
(2S)-2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134348047
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348086
(2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134348092
2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134352523
(2R)-2-[[(2S,5R)-2-Carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134352574
(2S)-2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134352577
2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134352599
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(sulfamoylamino)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134352623
2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetic acid
CID 134352677
2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid
CID 134352683

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The IUPAC name of 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (CID 155922440) is 2-[[(2S,5S)-2-carbamoyl-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 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The canonical SMILES for 2-[[(2S,5S)-2-carbamoyl-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)N2OC(F)C(=O)O)[C@@H]1C(N)=O.
What is the InChIKey of 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The InChIKey is HBJXCJGYADJSFE-WABBHOIFSA-N. The full InChI is InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5-,6-,7?/m0/s1.
What are the key properties of 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid has a molecular weight of 273.22 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 155922440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).