benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H19NO6 — CID 118987471

IUPACbenzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C(C/C=C/CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-9-5-4-8-14(11-22)18-17(20-15(23)10-16(20)26-18)19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16-17,21H,8-10,12H2/b5-4+,18-14-/t16-,17?/m1/s1
InChIKeyPIPGAOFSHNWTAH-QGNNKKJBSA-N
MW357.36 g/mol
LogP1.08
Rot. Bonds7

About benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987471) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987471
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namebenzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C(C/C=C/CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-9-5-4-8-14(11-22)18-17(20-15(23)10-16(20)26-18)19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16-17,21H,8-10,12H2/b5-4+,18-14-/t16-,17?/m1/s1
InChIKeyPIPGAOFSHNWTAH-QGNNKKJBSA-N
XLogP1.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

US9120808, Example 46
CID 70663093
3-(2-Hydroxy-ethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester(benzyl calvunlanate)
CID 9904055
US9120808, Example 27
CID 68206075
US9120808, Example 35
CID 68206078
US9120808, Example 13
CID 88887496
US9120808, Example 48
CID 118343513
US9120808, Example 42
CID 70663155
US9120808, Example 58
CID 118987489
US9120808, Example 59
CID 70663046
US9120808, Example 5
CID 118181206
US9120808, Example 2
CID 88879666
US9120808, Example 1
CID 118987468

Frequently Asked Questions

What is the IUPAC name of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987471) is benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C/C(C/C=C/CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PIPGAOFSHNWTAH-QGNNKKJBSA-N. The full InChI is InChI=1S/C19H19NO6/c21-9-5-4-8-14(11-22)18-17(20-15(23)10-16(20)26-18)19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16-17,21H,8-10,12H2/b5-4+,18-14-/t16-,17?/m1/s1.
What are the key properties of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).