benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate

C21H19NO4 — CID 70590733

IUPACbenzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
SMILESCC1/C(=C(\C(=O)OCc2ccccc2)c2ccccc2)OC2CC(=O)N21
InChIInChI=1S/C21H19NO4/c1-14-20(26-18-12-17(23)22(14)18)19(16-10-6-3-7-11-16)21(24)25-13-15-8-4-2-5-9-15/h2-11,14,18H,12-13H2,1H3/b20-19+
InChIKeyXMOZYSOGZHNZPC-FMQUCBEESA-N
MW349.39 g/mol
LogP3.12
Rot. Bonds4

About benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate

benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate (PubChem CID 70590733) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate.

Molecular Properties

Compound Namebenzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
PubChem CID70590733
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namebenzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
SMILESCC1/C(=C(\C(=O)OCc2ccccc2)c2ccccc2)OC2CC(=O)N21
InChIInChI=1S/C21H19NO4/c1-14-20(26-18-12-17(23)22(14)18)19(16-10-6-3-7-11-16)21(24)25-13-15-8-4-2-5-9-15/h2-11,14,18H,12-13H2,1H3/b20-19+
InChIKeyXMOZYSOGZHNZPC-FMQUCBEESA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70589039
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate
CID 54494614
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
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
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 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 140594480
benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11487479
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
The IUPAC name of benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate (CID 70590733) is benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate.
What is the SMILES notation for benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
The canonical SMILES for benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate is CC1/C(=C(\C(=O)OCc2ccccc2)c2ccccc2)OC2CC(=O)N21.
What is the InChIKey of benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
The InChIKey is XMOZYSOGZHNZPC-FMQUCBEESA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-20(26-18-12-17(23)22(14)18)19(16-10-6-3-7-11-16)21(24)25-13-15-8-4-2-5-9-15/h2-11,14,18H,12-13H2,1H3/b20-19+.
What are the key properties of benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate has a molecular weight of 349.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate is sourced from PubChem (CID 70590733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).