(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

C14H15FN4O6 — CID 155922457

IUPAC(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCc1ncco1
InChIInChI=1S/C14H15FN4O6/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22)/t8-,10-,11+/m0/s1
InChIKeyCBBUHGXUJWGHRX-INTQDDNPSA-N
MW354.29 g/mol
LogP0.04
Rot. Bonds6

About (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 155922457) has the molecular formula C14H15FN4O6 and a molecular weight of 354.29 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
PubChem CID155922457
Molecular FormulaC14H15FN4O6
Molecular Weight354.29 g/mol
Exact Mass354.10
IUPAC Name(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCc1ncco1
InChIInChI=1S/C14H15FN4O6/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22)/t8-,10-,11+/m0/s1
InChIKeyCBBUHGXUJWGHRX-INTQDDNPSA-N
XLogP0.04
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The IUPAC name of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 155922457) is (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.
What is the SMILES notation for (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The canonical SMILES for (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCc1ncco1.
What is the InChIKey of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The InChIKey is CBBUHGXUJWGHRX-INTQDDNPSA-N. The full InChI is InChI=1S/C14H15FN4O6/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22)/t8-,10-,11+/m0/s1.
What are the key properties of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 354.29 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 155922457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).