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

C20H21ClN2O6 — CID 70562075

IUPACmethyl 2-[1-acetyl-3-chloro-7-oxo-2-(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(C)=O)C1OC(Cl)N2C(=O)Cc1ccccc1
InChIInChI=1S/C20H21ClN2O6/c1-11(2)15(16(26)28-4)22-17(27)20(12(3)24)18(22)29-19(21)23(20)14(25)10-13-8-6-5-7-9-13/h5-9,18-19H,10H2,1-4H3
InChIKeyQYKYBTIXVSXBJF-UHFFFAOYSA-N
MW420.85 g/mol
LogP1.57
Rot. Bonds5

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

methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate (PubChem CID 70562075) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
PubChem CID70562075
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[1-acetyl-3-chloro-7-oxo-2-(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(C)=O)C1OC(Cl)N2C(=O)Cc1ccccc1
InChIInChI=1S/C20H21ClN2O6/c1-11(2)15(16(26)28-4)22-17(27)20(12(3)24)18(22)29-19(21)23(20)14(25)10-13-8-6-5-7-9-13/h5-9,18-19H,10H2,1-4H3
InChIKeyQYKYBTIXVSXBJF-UHFFFAOYSA-N
XLogP1.57
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate (CID 70562075) is methyl 2-[1-acetyl-3-chloro-7-oxo-2-(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-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[1-acetyl-3-chloro-7-oxo-2-(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(C)=O)C1OC(Cl)N2C(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The InChIKey is QYKYBTIXVSXBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-11(2)15(16(26)28-4)22-17(27)20(12(3)24)18(22)29-19(21)23(20)14(25)10-13-8-6-5-7-9-13/h5-9,18-19H,10H2,1-4H3.
What are the key properties of methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
methyl 2-[1-acetyl-3-chloro-7-oxo-2-(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 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 70562075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).