potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate

C24H20KNO6 — CID 158153298

IUPACpotassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
SMILESO=C([O-])/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.[K+]
InChIInChI=1S/C24H21NO6.K/c26-19-14-20-25(19)21(24(29)30-15-17-10-5-2-6-11-17)22(31-20)18(23(27)28)13-7-12-16-8-3-1-4-9-16;/h1-12,20-21H,13-15H2,(H,27,28);/q;+1/p-1/b12-7+,22-18+;/t20-,21?;/m1./s1
InChIKeyMGISJDQFQRUTNC-YYHXHQTOSA-M
MW457.52 g/mol
LogP-1.20
Rot. Bonds7

About potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate

potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate (PubChem CID 158153298) has the molecular formula C24H20KNO6 and a molecular weight of 457.52 g/mol. Its IUPAC name is potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namepotassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
PubChem CID158153298
Molecular FormulaC24H20KNO6
Molecular Weight457.52 g/mol
Exact Mass457.09
IUPAC Namepotassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
SMILESO=C([O-])/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.[K+]
InChIInChI=1S/C24H21NO6.K/c26-19-14-20-25(19)21(24(29)30-15-17-10-5-2-6-11-17)22(31-20)18(23(27)28)13-7-12-16-8-3-1-4-9-16;/h1-12,20-21H,13-15H2,(H,27,28);/q;+1/p-1/b12-7+,22-18+;/t20-,21?;/m1./s1
InChIKeyMGISJDQFQRUTNC-YYHXHQTOSA-M
XLogP-1.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate with MolForge

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Related Compounds

benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 140594480
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid
CID 67036161
benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate
CID 87244101
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402

Frequently Asked Questions

What is the IUPAC name of potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate?
The IUPAC name of potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate (CID 158153298) is potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate.
What is the SMILES notation for potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate?
The canonical SMILES for potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate is O=C([O-])/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.[K+].
What is the InChIKey of potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate?
The InChIKey is MGISJDQFQRUTNC-YYHXHQTOSA-M. The full InChI is InChI=1S/C24H21NO6.K/c26-19-14-20-25(19)21(24(29)30-15-17-10-5-2-6-11-17)22(31-20)18(23(27)28)13-7-12-16-8-3-1-4-9-16;/h1-12,20-21H,13-15H2,(H,27,28);/q;+1/p-1/b12-7+,22-18+;/t20-,21?;/m1./s1.
What are the key properties of potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate?
potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate has a molecular weight of 457.52 g/mol, XLogP of -1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate is sourced from PubChem (CID 158153298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).