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

C10H11F2N3O5 — CID 134352677

IUPAC2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OC(F)(F)C(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5-,6+/m1/s1
InChIKeyQYPIGCMIMCHYCS-RITPCOANSA-N
MW291.21 g/mol
LogP-0.48
Rot. Bonds4

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

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 (PubChem CID 134352677) has the molecular formula C10H11F2N3O5 and a molecular weight of 291.21 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]-2,2-difluoroacetic 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]-2,2-difluoroacetic acid
PubChem CID134352677
Molecular FormulaC10H11F2N3O5
Molecular Weight291.21 g/mol
Exact Mass291.07
IUPAC Name2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OC(F)(F)C(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5-,6+/m1/s1
InChIKeyQYPIGCMIMCHYCS-RITPCOANSA-N
XLogP-0.48
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-0.48
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]-2,2-difluoroacetic 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]-2,2-difluoroacetic acid (CID 134352677) is 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.
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]-2,2-difluoroacetic 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]-2,2-difluoroacetic acid is CC1=C[C@@H]2CN(C(=O)N2OC(F)(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]-2,2-difluoroacetic acid?
The InChIKey is QYPIGCMIMCHYCS-RITPCOANSA-N. The full InChI is InChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5-,6+/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]-2,2-difluoroacetic acid?
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 has a molecular weight of 291.21 g/mol, XLogP of -0.48, 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]-2,2-difluoroacetic acid is sourced from PubChem (CID 134352677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).