methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate

C11H13NO4 — CID 170990521

IUPACmethyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1C(=O)CC(=C(C)C)C1=O
InChIInChI=1S/C11H13NO4/c1-7(2)8-6-9(13)12(11(8)15)5-4-10(14)16-3/h4-5H,6H2,1-3H3
InChIKeyNZAJBFMNQLHWKI-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.77
Rot. Bonds2

About methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate

methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate (PubChem CID 170990521) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate
PubChem CID170990521
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1C(=O)CC(=C(C)C)C1=O
InChIInChI=1S/C11H13NO4/c1-7(2)8-6-9(13)12(11(8)15)5-4-10(14)16-3/h4-5H,6H2,1-3H3
InChIKeyNZAJBFMNQLHWKI-UHFFFAOYSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate (CID 170990521) is methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate is COC(=O)C=CN1C(=O)CC(=C(C)C)C1=O.
What is the InChIKey of methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate?
The InChIKey is NZAJBFMNQLHWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(2)8-6-9(13)12(11(8)15)5-4-10(14)16-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate?
methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate has a molecular weight of 223.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 170990521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).