sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C8H8NNaO3 — CID 23718226

IUPACsodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)C[C@H]2C1.[Na+]
InChIInChI=1S/C8H9NO3.Na/c1-4-2-5-3-6(10)9(5)7(4)8(11)12;/h5H,2-3H2,1H3,(H,11,12);/q;+1/p-1/t5-;/m1./s1
InChIKeyQFSDKANLERXLLH-NUBCRITNSA-M
MW189.15 g/mol
LogP-3.98
Rot. Bonds1

About sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23718226) has the molecular formula C8H8NNaO3 and a molecular weight of 189.15 g/mol. Its IUPAC name is sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23718226
Molecular FormulaC8H8NNaO3
Molecular Weight189.15 g/mol
Exact Mass189.04
IUPAC Namesodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)C[C@H]2C1.[Na+]
InChIInChI=1S/C8H9NO3.Na/c1-4-2-5-3-6(10)9(5)7(4)8(11)12;/h5H,2-3H2,1H3,(H,11,12);/q;+1/p-1/t5-;/m1./s1
InChIKeyQFSDKANLERXLLH-NUBCRITNSA-M
XLogP-3.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23718226) is sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)C[C@H]2C1.[Na+].
What is the InChIKey of sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QFSDKANLERXLLH-NUBCRITNSA-M. The full InChI is InChI=1S/C8H9NO3.Na/c1-4-2-5-3-6(10)9(5)7(4)8(11)12;/h5H,2-3H2,1H3,(H,11,12);/q;+1/p-1/t5-;/m1./s1.
What are the key properties of sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 189.15 g/mol, XLogP of -3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23718226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).