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

C16H16KNO5 — CID 23681832

IUPACpotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-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[C@H]12.[K+]
InChIInChI=1S/C16H17NO5.K/c1-8(19)13-12-6-11(10-4-2-9(7-18)3-5-10)14(16(21)22)17(12)15(13)20;/h2-5,8,12-13,18-19H,6-7H2,1H3,(H,21,22);/q;+1/p-1/t8-,12-,13-;/m1./s1
InChIKeyYCQSNOCHTXFHMI-GDKJEHCGSA-M
MW341.40 g/mol
LogP-3.74
Rot. Bonds4

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

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23681832) has the molecular formula C16H16KNO5 and a molecular weight of 341.40 g/mol. Its IUPAC name is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23681832
Molecular FormulaC16H16KNO5
Molecular Weight341.40 g/mol
Exact Mass341.07
IUPAC Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-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[C@H]12.[K+]
InChIInChI=1S/C16H17NO5.K/c1-8(19)13-12-6-11(10-4-2-9(7-18)3-5-10)14(16(21)22)17(12)15(13)20;/h2-5,8,12-13,18-19H,6-7H2,1H3,(H,21,22);/q;+1/p-1/t8-,12-,13-;/m1./s1
InChIKeyYCQSNOCHTXFHMI-GDKJEHCGSA-M
XLogP-3.74
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 5-3.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23681832) is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-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[C@H]12.[K+].
What is the InChIKey of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YCQSNOCHTXFHMI-GDKJEHCGSA-M. The full InChI is InChI=1S/C16H17NO5.K/c1-8(19)13-12-6-11(10-4-2-9(7-18)3-5-10)14(16(21)22)17(12)15(13)20;/h2-5,8,12-13,18-19H,6-7H2,1H3,(H,21,22);/q;+1/p-1/t8-,12-,13-;/m1./s1.
What are the key properties of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 341.40 g/mol, XLogP of -3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23681832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).