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

C17H18KNO5 — CID 73349823

IUPACpotassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CO)cc3)[C@H](C)[C@H]12.[K+]
InChIInChI=1S/C17H19NO5.K/c1-8-12(11-5-3-10(7-19)4-6-11)15(17(22)23)18-14(8)13(9(2)20)16(18)21;/h3-6,8-9,13-14,19-20H,7H2,1-2H3,(H,22,23);/q;+1/p-1/t8-,9+,13+,14+;/m0./s1
InChIKeyUQAVEFNHWKAQHO-MBUBMAHVSA-M
MW355.43 g/mol
LogP-3.50
Rot. Bonds4

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

potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 73349823) has the molecular formula C17H18KNO5 and a molecular weight of 355.43 g/mol. Its IUPAC name is potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID73349823
Molecular FormulaC17H18KNO5
Molecular Weight355.43 g/mol
Exact Mass355.08
IUPAC Namepotassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CO)cc3)[C@H](C)[C@H]12.[K+]
InChIInChI=1S/C17H19NO5.K/c1-8-12(11-5-3-10(7-19)4-6-11)15(17(22)23)18-14(8)13(9(2)20)16(18)21;/h3-6,8-9,13-14,19-20H,7H2,1-2H3,(H,22,23);/q;+1/p-1/t8-,9+,13+,14+;/m0./s1
InChIKeyUQAVEFNHWKAQHO-MBUBMAHVSA-M
XLogP-3.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 5-3.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 73349823) is potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CO)cc3)[C@H](C)[C@H]12.[K+].
What is the InChIKey of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UQAVEFNHWKAQHO-MBUBMAHVSA-M. The full InChI is InChI=1S/C17H19NO5.K/c1-8-12(11-5-3-10(7-19)4-6-11)15(17(22)23)18-14(8)13(9(2)20)16(18)21;/h3-6,8-9,13-14,19-20H,7H2,1-2H3,(H,22,23);/q;+1/p-1/t8-,9+,13+,14+;/m0./s1.
What are the key properties of potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of -3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 73349823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).