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

C24H23NO5 — CID 118987482

IUPACbenzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1/C(=C(/CO)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12
InChIInChI=1S/C24H23NO5/c26-15-19(13-7-12-17-8-3-1-4-9-17)23-22(25-20(27)14-21(25)30-23)24(28)29-16-18-10-5-2-6-11-18/h1-12,21-22,26H,13-16H2/b12-7+,23-19-/t21-,22?/m1/s1
InChIKeyFAKBCYAIPVOYTK-TYJSTWMOSA-N
MW405.45 g/mol
LogP3.04
Rot. Bonds7

About 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

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 (PubChem CID 118987482) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987482
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namebenzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1/C(=C(/CO)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12
InChIInChI=1S/C24H23NO5/c26-15-19(13-7-12-17-8-3-1-4-9-17)23-22(25-20(27)14-21(25)30-23)24(28)29-16-18-10-5-2-6-11-18/h1-12,21-22,26H,13-16H2/b12-7+,23-19-/t21-,22?/m1/s1
InChIKeyFAKBCYAIPVOYTK-TYJSTWMOSA-N
XLogP3.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 140594480
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123797647
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)C1/C(=C(/CO)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12.
What is the InChIKey of 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?
The InChIKey is FAKBCYAIPVOYTK-TYJSTWMOSA-N. The full InChI is InChI=1S/C24H23NO5/c26-15-19(13-7-12-17-8-3-1-4-9-17)23-22(25-20(27)14-21(25)30-23)24(28)29-16-18-10-5-2-6-11-18/h1-12,21-22,26H,13-16H2/b12-7+,23-19-/t21-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 405.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118987482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).