potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

C12H14KNO5 — CID 23674398

IUPACpotassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@@H]3[C@H]12.[K+]
InChIInChI=1S/C12H15NO5.K/c1-5(14)8-9-6-2-3-18-4-7(6)10(12(16)17)13(9)11(8)15;/h5-6,8-9,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6+,8-,9-;/m1./s1
InChIKeyVBEMMZUPQIDFGG-JKJIFJNKSA-M
MW291.34 g/mol
LogP-4.75
Rot. Bonds2

About potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (PubChem CID 23674398) has the molecular formula C12H14KNO5 and a molecular weight of 291.34 g/mol. Its IUPAC name is potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.

Molecular Properties

Compound Namepotassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
PubChem CID23674398
Molecular FormulaC12H14KNO5
Molecular Weight291.34 g/mol
Exact Mass291.05
IUPAC Namepotassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@@H]3[C@H]12.[K+]
InChIInChI=1S/C12H15NO5.K/c1-5(14)8-9-6-2-3-18-4-7(6)10(12(16)17)13(9)11(8)15;/h5-6,8-9,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6+,8-,9-;/m1./s1
InChIKeyVBEMMZUPQIDFGG-JKJIFJNKSA-M
XLogP-4.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-4.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate with MolForge

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Related Compounds

potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102506447
(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10756190
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339
(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 15238379
sodium (1S,5S,8aR,8bR)-1-[(1R)-1-hydroxyethyl]-5-(2-iodoethoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 23680269
sodium (1S,5S,8aS,8bR)-5-(2-chloroethylcarbamoylamino)-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67810394
(1S,2R,3S)-9-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10637457
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662432
sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
CID 23666833
sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139688149

Frequently Asked Questions

What is the IUPAC name of potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The IUPAC name of potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (CID 23674398) is potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.
What is the SMILES notation for potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The canonical SMILES for potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@@H]3[C@H]12.[K+].
What is the InChIKey of potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The InChIKey is VBEMMZUPQIDFGG-JKJIFJNKSA-M. The full InChI is InChI=1S/C12H15NO5.K/c1-5(14)8-9-6-2-3-18-4-7(6)10(12(16)17)13(9)11(8)15;/h5-6,8-9,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6+,8-,9-;/m1./s1.
What are the key properties of potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate has a molecular weight of 291.34 g/mol, XLogP of -4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 23674398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).