tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H23ClN2O5 — CID 44513555

IUPACtert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CCl)COC2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H23ClN2O5/c1-20(2,3)28-19(26)16-13(10-21)11-27-18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)
InChIKeyZURHWALYPWMESH-UHFFFAOYSA-N
MW406.87 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 44513555) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID44513555
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nametert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CCl)COC2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H23ClN2O5/c1-20(2,3)28-19(26)16-13(10-21)11-27-18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)
InChIKeyZURHWALYPWMESH-UHFFFAOYSA-N
XLogP1.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57168769
tert-butyl (6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45113000
tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10905858
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
CID 88638590
tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710421
(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102011005
tert-butyl (6R,7R)-3-[(1R)-1-hydroxy-2,2-dimethylbut-3-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10917711
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
tert-butyl (6S)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22821363
trimethylsilyl (6S)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22809790
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 44513555) is tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(CCl)COC2C(NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZURHWALYPWMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-20(2,3)28-19(26)16-13(10-21)11-27-18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 44513555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).