potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H14KNO4 — CID 73355879

IUPACpotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccccc3)C[C@H]12.[K+]
InChIInChI=1S/C15H15NO4.K/c1-8(17)12-11-7-10(9-5-3-2-4-6-9)13(15(19)20)16(11)14(12)18;/h2-6,8,11-12,17H,7H2,1H3,(H,19,20);/q;+1/p-1/t8-,11-,12-;/m1./s1
InChIKeyXYUGJWFJJLJJJF-WALHMCSDSA-M
MW311.38 g/mol
LogP-3.24
Rot. Bonds3

About potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 73355879) has the molecular formula C15H14KNO4 and a molecular weight of 311.38 g/mol. Its IUPAC name is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID73355879
Molecular FormulaC15H14KNO4
Molecular Weight311.38 g/mol
Exact Mass311.06
IUPAC Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccccc3)C[C@H]12.[K+]
InChIInChI=1S/C15H15NO4.K/c1-8(17)12-11-7-10(9-5-3-2-4-6-9)13(15(19)20)16(11)14(12)18;/h2-6,8,11-12,17H,7H2,1H3,(H,19,20);/q;+1/p-1/t8-,11-,12-;/m1./s1
InChIKeyXYUGJWFJJLJJJF-WALHMCSDSA-M
XLogP-3.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 73355879) is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccccc3)C[C@H]12.[K+].
What is the InChIKey of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is XYUGJWFJJLJJJF-WALHMCSDSA-M. The full InChI is InChI=1S/C15H15NO4.K/c1-8(17)12-11-7-10(9-5-3-2-4-6-9)13(15(19)20)16(11)14(12)18;/h2-6,8,11-12,17H,7H2,1H3,(H,19,20);/q;+1/p-1/t8-,11-,12-;/m1./s1.
What are the key properties of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of -3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 73355879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).