methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate

C17H16N2O5 — CID 15592326

IUPACmethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C17H16N2O5/c1-9(2)13(17(23)24-3)18-8-12(16(18)22)19-14(20)10-6-4-5-7-11(10)15(19)21/h4-7,12H,8H2,1-3H3
InChIKeyIHSGMQMSGVDDQH-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.96
Rot. Bonds3

About methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 15592326) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID15592326
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C17H16N2O5/c1-9(2)13(17(23)24-3)18-8-12(16(18)22)19-14(20)10-6-4-5-7-11(10)15(19)21/h4-7,12H,8H2,1-3H3
InChIKeyIHSGMQMSGVDDQH-UHFFFAOYSA-N
XLogP0.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 15592326) is methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1CC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is IHSGMQMSGVDDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9(2)13(17(23)24-3)18-8-12(16(18)22)19-14(20)10-6-4-5-7-11(10)15(19)21/h4-7,12H,8H2,1-3H3.
What are the key properties of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 328.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 15592326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).