(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

C13H15N3O4 — CID 122590169

IUPAC(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
SMILESC=CCON1C(=O)N2C[C@@H]1C=C(c1ncco1)[C@H]2CO
InChIInChI=1S/C13H15N3O4/c1-2-4-20-16-9-6-10(12-14-3-5-19-12)11(8-17)15(7-9)13(16)18/h2-3,5-6,9,11,17H,1,4,7-8H2/t9-,11+/m0/s1
InChIKeyLPFZDWJWCXNRJE-GXSJLCMTSA-N
MW277.28 g/mol
LogP0.66
Rot. Bonds5

About (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

(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 (PubChem CID 122590169) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122590169
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(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
SMILESC=CCON1C(=O)N2C[C@@H]1C=C(c1ncco1)[C@H]2CO
InChIInChI=1S/C13H15N3O4/c1-2-4-20-16-9-6-10(12-14-3-5-19-12)11(8-17)15(7-9)13(16)18/h2-3,5-6,9,11,17H,1,4,7-8H2/t9-,11+/m0/s1
InChIKeyLPFZDWJWCXNRJE-GXSJLCMTSA-N
XLogP0.66
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

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
[(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
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
6-(1,1-Difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 135298763
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,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
4-(1,3-Oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122668420
[3-(1,3-Oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 122673393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCON1C(=O)N2C[C@@H]1C=C(c1ncco1)[C@H]2CO.
What is the InChIKey of (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?
The InChIKey is LPFZDWJWCXNRJE-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-4-20-16-9-6-10(12-14-3-5-19-12)11(8-17)15(7-9)13(16)18/h2-3,5-6,9,11,17H,1,4,7-8H2/t9-,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 277.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122590169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).