sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C10H12NNaO4 — CID 67833474

IUPACsodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)[O-])=CC(C)C12.[Na+]
InChIInChI=1S/C10H13NO4.Na/c1-4-3-6(10(14)15)11-8(4)7(5(2)12)9(11)13;/h3-5,7-8,12H,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyRIXFEPKIRJODPT-UHFFFAOYSA-M
MW233.20 g/mol
LogP-4.52
Rot. Bonds2

About sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67833474) has the molecular formula C10H12NNaO4 and a molecular weight of 233.20 g/mol. Its IUPAC name is sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67833474
Molecular FormulaC10H12NNaO4
Molecular Weight233.20 g/mol
Exact Mass233.07
IUPAC Namesodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)[O-])=CC(C)C12.[Na+]
InChIInChI=1S/C10H13NO4.Na/c1-4-3-6(10(14)15)11-8(4)7(5(2)12)9(11)13;/h3-5,7-8,12H,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyRIXFEPKIRJODPT-UHFFFAOYSA-M
XLogP-4.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 5-4.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (5R)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154479755
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methoxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70459127
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102506447
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174222
sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23689093
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23665175
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23688217
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23718422

Frequently Asked Questions

What is the IUPAC name of sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67833474) is sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=CC(C)C12.[Na+].
What is the InChIKey of sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RIXFEPKIRJODPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO4.Na/c1-4-3-6(10(14)15)11-8(4)7(5(2)12)9(11)13;/h3-5,7-8,12H,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 233.20 g/mol, XLogP of -4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67833474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).