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

C12H15FN4O6 — CID 134352563

IUPAC2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC(=O)NNC(=O)[C@@H]1C(C)=C[C@@H]2CN1C(=O)N2OC(F)C(=O)O
InChIInChI=1S/C12H15FN4O6/c1-5-3-7-4-16(8(5)10(19)15-14-6(2)18)12(22)17(7)23-9(13)11(20)21/h3,7-9H,4H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t7-,8+,9?/m1/s1
InChIKeyBLOSWWBHNLGJRP-WGTSGOJVSA-N
MW330.27 g/mol
LogP-1.10
Rot. Bonds4

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

2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (PubChem CID 134352563) has the molecular formula C12H15FN4O6 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
PubChem CID134352563
Molecular FormulaC12H15FN4O6
Molecular Weight330.27 g/mol
Exact Mass330.10
IUPAC Name2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC(=O)NNC(=O)[C@@H]1C(C)=C[C@@H]2CN1C(=O)N2OC(F)C(=O)O
InChIInChI=1S/C12H15FN4O6/c1-5-3-7-4-16(8(5)10(19)15-14-6(2)18)12(22)17(7)23-9(13)11(20)21/h3,7-9H,4H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t7-,8+,9?/m1/s1
InChIKeyBLOSWWBHNLGJRP-WGTSGOJVSA-N
XLogP-1.10
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-2-(acetamidocarbamoyl)-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,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (CID 134352563) is 2-[[(2S,5R)-2-(acetamidocarbamoyl)-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,5R)-2-(acetamidocarbamoyl)-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,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is CC(=O)NNC(=O)[C@@H]1C(C)=C[C@@H]2CN1C(=O)N2OC(F)C(=O)O.
What is the InChIKey of 2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The InChIKey is BLOSWWBHNLGJRP-WGTSGOJVSA-N. The full InChI is InChI=1S/C12H15FN4O6/c1-5-3-7-4-16(8(5)10(19)15-14-6(2)18)12(22)17(7)23-9(13)11(20)21/h3,7-9H,4H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t7-,8+,9?/m1/s1.
What are the key properties of 2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid has a molecular weight of 330.27 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 134352563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).