lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H8LiNO5 — CID 73265246

IUPAClithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1C(=CCO)O[C@H]2CC(=O)N12.[Li+]
InChIInChI=1S/C8H9NO5.Li/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/t6-,7+;/m0./s1
InChIKeyJMRXTGCDVQLAFM-UOERWJHTSA-M
MW205.09 g/mol
LogP-5.43
Rot. Bonds2

About lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 73265246) has the molecular formula C8H8LiNO5 and a molecular weight of 205.09 g/mol. Its IUPAC name is lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namelithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID73265246
Molecular FormulaC8H8LiNO5
Molecular Weight205.09 g/mol
Exact Mass205.06
IUPAC Namelithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1C(=CCO)O[C@H]2CC(=O)N12.[Li+]
InChIInChI=1S/C8H9NO5.Li/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/t6-,7+;/m0./s1
InChIKeyJMRXTGCDVQLAFM-UOERWJHTSA-M
XLogP-5.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 5-5.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 73265246) is lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C([O-])[C@H]1C(=CCO)O[C@H]2CC(=O)N12.[Li+].
What is the InChIKey of lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JMRXTGCDVQLAFM-UOERWJHTSA-M. The full InChI is InChI=1S/C8H9NO5.Li/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/t6-,7+;/m0./s1.
What are the key properties of lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 205.09 g/mol, XLogP of -5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 73265246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).