(2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

C12H14N4O4 — CID 134352758

IUPAC(2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESCC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1C(=O)NCc1ncco1
InChIInChI=1S/C12H14N4O4/c1-7-4-8-6-15(12(18)16(8)19)10(7)11(17)14-5-9-13-2-3-20-9/h2-4,8,10,19H,5-6H2,1H3,(H,14,17)/t8-,10+/m1/s1
InChIKeyYNPPYUPSPAGMSG-SCZZXKLOSA-N
MW278.27 g/mol
LogP0.11
Rot. Bonds3

About (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

(2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (PubChem CID 134352758) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
PubChem CID134352758
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name(2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESCC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1C(=O)NCc1ncco1
InChIInChI=1S/C12H14N4O4/c1-7-4-8-6-15(12(18)16(8)19)10(7)11(17)14-5-9-13-2-3-20-9/h2-4,8,10,19H,5-6H2,1H3,(H,14,17)/t8-,10+/m1/s1
InChIKeyYNPPYUPSPAGMSG-SCZZXKLOSA-N
XLogP0.11
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

US10800778, Example 68
CID 155922457
(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]acetic acid
CID 134352539
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
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]acetic acid
CID 138706560
(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
CID 165018095
ethyl (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 173749290
(2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 174020092
2-(1,3-Oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122673562
(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 134371100
butyl N-[[(2S,5R)-3-(1,3-oxazol-2-yl)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate
CID 141632552
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
CID 141693769
[(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142314436

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (CID 134352758) is (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is CC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1C(=O)NCc1ncco1.
What is the InChIKey of (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The InChIKey is YNPPYUPSPAGMSG-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7-4-8-6-15(12(18)16(8)19)10(7)11(17)14-5-9-13-2-3-20-9/h2-4,8,10,19H,5-6H2,1H3,(H,14,17)/t8-,10+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
(2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-3-methyl-N-(1,3-oxazol-2-ylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is sourced from PubChem (CID 134352758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).