methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate

C8H11NO3 — CID 5385876

IUPACmethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1CCCC1=O
InChIInChI=1S/C8H11NO3/c1-12-8(11)4-6-9-5-2-3-7(9)10/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyNRLWJEXUEIMMPF-GQCTYLIASA-N
MW169.18 g/mol
LogP0.30
Rot. Bonds2

About methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate

methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate (PubChem CID 5385876) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
PubChem CID5385876
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1CCCC1=O
InChIInChI=1S/C8H11NO3/c1-12-8(11)4-6-9-5-2-3-7(9)10/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyNRLWJEXUEIMMPF-GQCTYLIASA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate (CID 5385876) is methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate is COC(=O)/C=C/N1CCCC1=O.
What is the InChIKey of methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The InChIKey is NRLWJEXUEIMMPF-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11NO3/c1-12-8(11)4-6-9-5-2-3-7(9)10/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 5385876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).