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

C11H14FN3O5 — CID 134352683

IUPAC2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OC(C)(F)C(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C11H14FN3O5/c1-5-3-6-4-14(7(5)8(13)16)10(19)15(6)20-11(2,12)9(17)18/h3,6-7H,4H2,1-2H3,(H2,13,16)(H,17,18)/t6-,7+,11?/m1/s1
InChIKeySOQURWNDDXDSTI-ZBRSCZCWSA-N
MW287.25 g/mol
LogP-0.39
Rot. Bonds4

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

2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid (PubChem CID 134352683) has the molecular formula C11H14FN3O5 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid
PubChem CID134352683
Molecular FormulaC11H14FN3O5
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OC(C)(F)C(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C11H14FN3O5/c1-5-3-6-4-14(7(5)8(13)16)10(19)15(6)20-11(2,12)9(17)18/h3,6-7H,4H2,1-2H3,(H2,13,16)(H,17,18)/t6-,7+,11?/m1/s1
InChIKeySOQURWNDDXDSTI-ZBRSCZCWSA-N
XLogP-0.39
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid?
The IUPAC name of 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) is 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid.
What is the SMILES notation for 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid?
The canonical SMILES for 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid is CC1=C[C@@H]2CN(C(=O)N2OC(C)(F)C(=O)O)[C@@H]1C(N)=O.
What is the InChIKey of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid?
The InChIKey is SOQURWNDDXDSTI-ZBRSCZCWSA-N. The full InChI is InChI=1S/C11H14FN3O5/c1-5-3-6-4-14(7(5)8(13)16)10(19)15(6)20-11(2,12)9(17)18/h3,6-7H,4H2,1-2H3,(H2,13,16)(H,17,18)/t6-,7+,11?/m1/s1.
What are the key properties of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid?
2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid has a molecular weight of 287.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid is sourced from PubChem (CID 134352683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).