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

C16H19FN4O6 — CID 134352830

IUPACethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCc1ncco1
InChIInChI=1S/C16H19FN4O6/c1-3-25-15(23)13(17)27-21-10-6-9(2)12(20(8-10)16(21)24)14(22)19-7-11-18-4-5-26-11/h4-6,10,12-13H,3,7-8H2,1-2H3,(H,19,22)/t10-,12+,13-/m1/s1
InChIKeyPIMNWQFLFNZRHC-KGYLQXTDSA-N
MW382.35 g/mol
LogP0.52
Rot. Bonds7

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

ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 134352830) has the molecular formula C16H19FN4O6 and a molecular weight of 382.35 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID134352830
Molecular FormulaC16H19FN4O6
Molecular Weight382.35 g/mol
Exact Mass382.13
IUPAC Nameethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCc1ncco1
InChIInChI=1S/C16H19FN4O6/c1-3-25-15(23)13(17)27-21-10-6-9(2)12(20(8-10)16(21)24)14(22)19-7-11-18-4-5-26-11/h4-6,10,12-13H,3,7-8H2,1-2H3,(H,19,22)/t10-,12+,13-/m1/s1
InChIKeyPIMNWQFLFNZRHC-KGYLQXTDSA-N
XLogP0.52
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The IUPAC name of ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 134352830) is ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCc1ncco1.
What is the InChIKey of ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The InChIKey is PIMNWQFLFNZRHC-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H19FN4O6/c1-3-25-15(23)13(17)27-21-10-6-9(2)12(20(8-10)16(21)24)14(22)19-7-11-18-4-5-26-11/h4-6,10,12-13H,3,7-8H2,1-2H3,(H,19,22)/t10-,12+,13-/m1/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 382.35 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 134352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).