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

C13H17FN4O6 — CID 155922471

IUPAC(2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC(=O)NCNC(=O)[C@@H]1C(C)=C[C@H]2CN1C(=O)N2O[C@@H](F)C(=O)O
InChIInChI=1S/C13H17FN4O6/c1-6-3-8-4-17(9(6)11(20)16-5-15-7(2)19)13(23)18(8)24-10(14)12(21)22/h3,8-10H,4-5H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)/t8-,9-,10+/m0/s1
InChIKeyFXRXKUVQNAIPQC-LPEHRKFASA-N
MW344.30 g/mol
LogP-1.06
Rot. Bonds6

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

(2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (PubChem CID 155922471) has the molecular formula C13H17FN4O6 and a molecular weight of 344.30 g/mol. Its IUPAC name is (2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-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-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
PubChem CID155922471
Molecular FormulaC13H17FN4O6
Molecular Weight344.30 g/mol
Exact Mass344.11
IUPAC Name(2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC(=O)NCNC(=O)[C@@H]1C(C)=C[C@H]2CN1C(=O)N2O[C@@H](F)C(=O)O
InChIInChI=1S/C13H17FN4O6/c1-6-3-8-4-17(9(6)11(20)16-5-15-7(2)19)13(23)18(8)24-10(14)12(21)22/h3,8-10H,4-5H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)/t8-,9-,10+/m0/s1
InChIKeyFXRXKUVQNAIPQC-LPEHRKFASA-N
XLogP-1.06
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-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-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (CID 155922471) is (2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-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-(acetamidomethylcarbamoyl)-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-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is CC(=O)NCNC(=O)[C@@H]1C(C)=C[C@H]2CN1C(=O)N2O[C@@H](F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The InChIKey is FXRXKUVQNAIPQC-LPEHRKFASA-N. The full InChI is InChI=1S/C13H17FN4O6/c1-6-3-8-4-17(9(6)11(20)16-5-15-7(2)19)13(23)18(8)24-10(14)12(21)22/h3,8-10H,4-5H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)/t8-,9-,10+/m0/s1.
What are the key properties of (2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
(2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid has a molecular weight of 344.30 g/mol, XLogP of -1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,5S)-2-(acetamidomethylcarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 155922471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).