methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate

C10H13NO5 — CID 5355109

IUPACmethyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate
SMILESCOC(=O)/C=C(\CN1C(=O)CCC1=O)OC
InChIInChI=1S/C10H13NO5/c1-15-7(5-10(14)16-2)6-11-8(12)3-4-9(11)13/h5H,3-4,6H2,1-2H3/b7-5+
InChIKeyBHAFBCCPXLHKCH-FNORWQNLSA-N
MW227.22 g/mol
LogP-0.16
Rot. Bonds4

About methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate

methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate (PubChem CID 5355109) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate
PubChem CID5355109
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate
SMILESCOC(=O)/C=C(\CN1C(=O)CCC1=O)OC
InChIInChI=1S/C10H13NO5/c1-15-7(5-10(14)16-2)6-11-8(12)3-4-9(11)13/h5H,3-4,6H2,1-2H3/b7-5+
InChIKeyBHAFBCCPXLHKCH-FNORWQNLSA-N
XLogP-0.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate?
The IUPAC name of methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate (CID 5355109) is methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate?
The canonical SMILES for methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate is COC(=O)/C=C(\CN1C(=O)CCC1=O)OC.
What is the InChIKey of methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate?
The InChIKey is BHAFBCCPXLHKCH-FNORWQNLSA-N. The full InChI is InChI=1S/C10H13NO5/c1-15-7(5-10(14)16-2)6-11-8(12)3-4-9(11)13/h5H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate?
methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate has a molecular weight of 227.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate is sourced from PubChem (CID 5355109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).