methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate

C13H21FN2O5 — CID 142306553

IUPACmethanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate
SMILESCCCOC(=O)C(F)ON1C(=O)N2CC(C)=CC1C2.CO
InChIInChI=1S/C12H17FN2O4.CH4O/c1-3-4-18-11(16)10(13)19-15-9-5-8(2)6-14(7-9)12(15)17;1-2/h5,9-10H,3-4,6-7H2,1-2H3;2H,1H3
InChIKeyOHXKSOJYVRKQSI-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.84
Rot. Bonds5

About methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate

methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate (PubChem CID 142306553) has the molecular formula C13H21FN2O5 and a molecular weight of 304.32 g/mol. Its IUPAC name is methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate.

Molecular Properties

Compound Namemethanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate
PubChem CID142306553
Molecular FormulaC13H21FN2O5
Molecular Weight304.32 g/mol
Exact Mass304.14
IUPAC Namemethanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate
SMILESCCCOC(=O)C(F)ON1C(=O)N2CC(C)=CC1C2.CO
InChIInChI=1S/C12H17FN2O4.CH4O/c1-3-4-18-11(16)10(13)19-15-9-5-8(2)6-14(7-9)12(15)17;1-2/h5,9-10H,3-4,6-7H2,1-2H3;2H,1H3
InChIKeyOHXKSOJYVRKQSI-UHFFFAOYSA-N
XLogP0.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate with MolForge

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Related Compounds

2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetic acid;methanamine
CID 142306509
ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 145183027
ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134352547
(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid
CID 174020090
ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 134352627
ethyl 2-[[(2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetyl]oxymethoxycarbonylamino]-3-methylbutanoate
CID 134352706
pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134348109
ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 161090030
2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 138741250
1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide
CID 142314344
tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 142306546
(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 155922452

Frequently Asked Questions

What is the IUPAC name of methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate?
The IUPAC name of methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate (CID 142306553) is methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate.
What is the SMILES notation for methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate?
The canonical SMILES for methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate is CCCOC(=O)C(F)ON1C(=O)N2CC(C)=CC1C2.CO.
What is the InChIKey of methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate?
The InChIKey is OHXKSOJYVRKQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4.CH4O/c1-3-4-18-11(16)10(13)19-15-9-5-8(2)6-14(7-9)12(15)17;1-2/h5,9-10H,3-4,6-7H2,1-2H3;2H,1H3.
What are the key properties of methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate?
methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate has a molecular weight of 304.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;propyl 2-fluoro-2-[(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl)oxy]acetate is sourced from PubChem (CID 142306553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).