potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H16KNO4 — CID 73354310

IUPACpotassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-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@H](C)[C@H]12.[K+]
InChIInChI=1S/C16H17NO4.K/c1-8-11(10-6-4-3-5-7-10)14(16(20)21)17-13(8)12(9(2)18)15(17)19;/h3-9,12-13,18H,1-2H3,(H,20,21);/q;+1/p-1/t8-,9+,12+,13+;/m0./s1
InChIKeyAHGICJCOUKOCHD-DSAGITPLSA-M
MW325.41 g/mol
LogP-2.99
Rot. Bonds3

About potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 73354310) has the molecular formula C16H16KNO4 and a molecular weight of 325.41 g/mol. Its IUPAC name is potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID73354310
Molecular FormulaC16H16KNO4
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Namepotassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-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@H](C)[C@H]12.[K+]
InChIInChI=1S/C16H17NO4.K/c1-8-11(10-6-4-3-5-7-10)14(16(20)21)17-13(8)12(9(2)18)15(17)19;/h3-9,12-13,18H,1-2H3,(H,20,21);/q;+1/p-1/t8-,9+,12+,13+;/m0./s1
InChIKeyAHGICJCOUKOCHD-DSAGITPLSA-M
XLogP-2.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 73354310) is potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-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@H](C)[C@H]12.[K+].
What is the InChIKey of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AHGICJCOUKOCHD-DSAGITPLSA-M. The full InChI is InChI=1S/C16H17NO4.K/c1-8-11(10-6-4-3-5-7-10)14(16(20)21)17-13(8)12(9(2)18)15(17)19;/h3-9,12-13,18H,1-2H3,(H,20,21);/q;+1/p-1/t8-,9+,12+,13+;/m0./s1.
What are the key properties of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of -2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 73354310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).