[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

C12H13F3N4O8S — CID 134362766

IUPAC[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N4O6S.C2HF3O2/c11-4-8-7(9-12-1-2-19-9)3-6-5-13(8)10(15)14(6)20-21(16,17)18;3-2(4,5)1(6)7/h1-3,6,8H,4-5,11H2,(H,16,17,18);(H,6,7)/t6-,8-;/m1./s1
InChIKeyILKUWQQYXXUJBL-CIRBGYJCSA-N
MW430.32 g/mol
LogP-0.13
Rot. Bonds4

About [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 134362766) has the molecular formula C12H13F3N4O8S and a molecular weight of 430.32 g/mol. Its IUPAC name is [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID134362766
Molecular FormulaC12H13F3N4O8S
Molecular Weight430.32 g/mol
Exact Mass430.04
IUPAC Name[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N4O6S.C2HF3O2/c11-4-8-7(9-12-1-2-19-9)3-6-5-13(8)10(15)14(6)20-21(16,17)18;3-2(4,5)1(6)7/h1-3,6,8H,4-5,11H2,(H,16,17,18);(H,6,7)/t6-,8-;/m1./s1
InChIKeyILKUWQQYXXUJBL-CIRBGYJCSA-N
XLogP-0.13
TPSA176.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122668324
[4-(1,3-Oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 122668325
Ethyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 122673386
ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 122678031
bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid
CID 134362762
2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134392467
2,2-Difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 135281018
Lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 153312517
[2,2-Difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]ethyl] acetate
CID 151807834
2,2-Difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 154027461
(2S,5S)-2-(hydroxymethyl)-3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122590169
(2S,5R)-2-(hydroxymethyl)-3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122597242

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 134362766) is [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is NC[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is ILKUWQQYXXUJBL-CIRBGYJCSA-N. The full InChI is InChI=1S/C10H12N4O6S.C2HF3O2/c11-4-8-7(9-12-1-2-19-9)3-6-5-13(8)10(15)14(6)20-21(16,17)18;3-2(4,5)1(6)7/h1-3,6,8H,4-5,11H2,(H,16,17,18);(H,6,7)/t6-,8-;/m1./s1.
What are the key properties of [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 430.32 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134362766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).