sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H14NNaO5 — CID 158309817

IUPACsodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1(C)C(c2ccccc2)=C(C(=O)[O-])N2C(=O)C[C@H]21.[Na+]
InChIInChI=1S/C16H15NO5.Na/c1-16(15(21)22-2)10-8-11(18)17(10)13(14(19)20)12(16)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,19,20);/q;+1/p-1/t10-,16?;/m0./s1
InChIKeyGNNSRVNYKQYMQD-VEHJDYOPSA-M
MW323.28 g/mol
LogP-3.05
Rot. Bonds3

About sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158309817) has the molecular formula C16H14NNaO5 and a molecular weight of 323.28 g/mol. Its IUPAC name is sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID158309817
Molecular FormulaC16H14NNaO5
Molecular Weight323.28 g/mol
Exact Mass323.08
IUPAC Namesodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1(C)C(c2ccccc2)=C(C(=O)[O-])N2C(=O)C[C@H]21.[Na+]
InChIInChI=1S/C16H15NO5.Na/c1-16(15(21)22-2)10-8-11(18)17(10)13(14(19)20)12(16)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,19,20);/q;+1/p-1/t10-,16?;/m0./s1
InChIKeyGNNSRVNYKQYMQD-VEHJDYOPSA-M
XLogP-3.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 5-3.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl 1-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]cyclopropane-1-carboxylate
CID 139219175
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
CID 126715914
methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
CID 11754477
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142

Frequently Asked Questions

What is the IUPAC name of sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158309817) is sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C1(C)C(c2ccccc2)=C(C(=O)[O-])N2C(=O)C[C@H]21.[Na+].
What is the InChIKey of sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GNNSRVNYKQYMQD-VEHJDYOPSA-M. The full InChI is InChI=1S/C16H15NO5.Na/c1-16(15(21)22-2)10-8-11(18)17(10)13(14(19)20)12(16)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,19,20);/q;+1/p-1/t10-,16?;/m0./s1.
What are the key properties of sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 323.28 g/mol, XLogP of -3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158309817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).