sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H20NNaO3 — CID 161250242

IUPACsodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCCC1=C(C(=O)[O-])N2C(=O)C(C(C)C)C2C1.[Na+]
InChIInChI=1S/C14H21NO3.Na/c1-4-5-6-9-7-10-11(8(2)3)13(16)15(10)12(9)14(17)18;/h8,10-11H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyVBECHRZQQLASLX-UHFFFAOYSA-M
MW273.31 g/mol
LogP-1.93
Rot. Bonds5

About sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 161250242) has the molecular formula C14H20NNaO3 and a molecular weight of 273.31 g/mol. Its IUPAC name is sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID161250242
Molecular FormulaC14H20NNaO3
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Namesodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCCC1=C(C(=O)[O-])N2C(=O)C(C(C)C)C2C1.[Na+]
InChIInChI=1S/C14H21NO3.Na/c1-4-5-6-9-7-10-11(8(2)3)13(16)15(10)12(9)14(17)18;/h8,10-11H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyVBECHRZQQLASLX-UHFFFAOYSA-M
XLogP-1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (1E,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
CID 23672166
sodium (1E,8bS)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
CID 44386581
methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
CID 101018283
sodium (5R)-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23718226
2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 57122258
Sodium (8S,9R)-10-((E)-ethylidene)-11-oxo-1-azatricyclo-[7.2.0.03,8]undec-2-ene-2-carboxylate
CID 59922987
3-Ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67832731
3-(2-Acetamidoethyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70559170
3-(4-Acetamidobutan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70559172
7-Oxo-3-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70592937
(5R)-3,4,6-trimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 89433264
3-Tert-butyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141568599

Frequently Asked Questions

What is the IUPAC name of sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 161250242) is sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCCC1=C(C(=O)[O-])N2C(=O)C(C(C)C)C2C1.[Na+].
What is the InChIKey of sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VBECHRZQQLASLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21NO3.Na/c1-4-5-6-9-7-10-11(8(2)3)13(16)15(10)12(9)14(17)18;/h8,10-11H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 273.31 g/mol, XLogP of -1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 161250242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).