methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate

C20H21ClN2O6 — CID 131711540

IUPACmethyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)C2(C(=O)Cc3ccccc3)NC(C(=O)CCl)OC12
InChIInChI=1S/C20H21ClN2O6/c1-11(2)15(17(26)28-3)23-18(27)20(14(25)9-12-7-5-4-6-8-12)19(23)29-16(22-20)13(24)10-21/h4-8,16,19,22H,9-10H2,1-3H3
InChIKeyUSILBQYWXJEELH-UHFFFAOYSA-N
MW420.85 g/mol
LogP0.93
Rot. Bonds7

About methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate

methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate (PubChem CID 131711540) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
PubChem CID131711540
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)C2(C(=O)Cc3ccccc3)NC(C(=O)CCl)OC12
InChIInChI=1S/C20H21ClN2O6/c1-11(2)15(17(26)28-3)23-18(27)20(14(25)9-12-7-5-4-6-8-12)19(23)29-16(22-20)13(24)10-21/h4-8,16,19,22H,9-10H2,1-3H3
InChIKeyUSILBQYWXJEELH-UHFFFAOYSA-N
XLogP0.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate (CID 131711540) is methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)C2(C(=O)Cc3ccccc3)NC(C(=O)CCl)OC12.
What is the InChIKey of methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The InChIKey is USILBQYWXJEELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-11(2)15(17(26)28-3)23-18(27)20(14(25)9-12-7-5-4-6-8-12)19(23)29-16(22-20)13(24)10-21/h4-8,16,19,22H,9-10H2,1-3H3.
What are the key properties of methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate has a molecular weight of 420.85 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 131711540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).