sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C14H15F3NNaO5 — CID 67306964

IUPACsodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@H](O)C(F)(F)F)[C@@H]21.[Na+]
InChIInChI=1S/C14H16F3NO5.Na/c1-23-6-4-2-3-5-7(6)10(13(21)22)18-9(5)8(12(18)20)11(19)14(15,16)17;/h5-6,8-9,11,19H,2-4H2,1H3,(H,21,22);/q;+1/p-1/t5-,6-,8-,9+,11-;/m0./s1
InChIKeyUZPGJFNHIDZDGN-BGDQHZHDSA-M
MW357.26 g/mol
LogP-3.43
Rot. Bonds3

About sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 67306964) has the molecular formula C14H15F3NNaO5 and a molecular weight of 357.26 g/mol. Its IUPAC name is sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID67306964
Molecular FormulaC14H15F3NNaO5
Molecular Weight357.26 g/mol
Exact Mass357.08
IUPAC Namesodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@H](O)C(F)(F)F)[C@@H]21.[Na+]
InChIInChI=1S/C14H16F3NO5.Na/c1-23-6-4-2-3-5-7(6)10(13(21)22)18-9(5)8(12(18)20)11(19)14(15,16)17;/h5-6,8-9,11,19H,2-4H2,1H3,(H,21,22);/q;+1/p-1/t5-,6-,8-,9+,11-;/m0./s1
InChIKeyUZPGJFNHIDZDGN-BGDQHZHDSA-M
XLogP-3.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The IUPAC name of sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 67306964) is sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.
What is the SMILES notation for sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The canonical SMILES for sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is CO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@H](O)C(F)(F)F)[C@@H]21.[Na+].
What is the InChIKey of sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is UZPGJFNHIDZDGN-BGDQHZHDSA-M. The full InChI is InChI=1S/C14H16F3NO5.Na/c1-23-6-4-2-3-5-7(6)10(13(21)22)18-9(5)8(12(18)20)11(19)14(15,16)17;/h5-6,8-9,11,19H,2-4H2,1H3,(H,21,22);/q;+1/p-1/t5-,6-,8-,9+,11-;/m0./s1.
What are the key properties of sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 357.26 g/mol, XLogP of -3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 67306964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).