methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate

C12H19NO5 — CID 145448652

IUPACmethyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)N1CCCC1=O.COC(C)=O
InChIInChI=1S/C9H13NO3.C3H6O2/c1-3-9(12)13-7(2)10-6-4-5-8(10)11;1-3(4)5-2/h3,7H,1,4-6H2,2H3;1-2H3
InChIKeyKOSFVZWQXUFTFL-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.86
Rot. Bonds3

About methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate

methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate (PubChem CID 145448652) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Namemethyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
PubChem CID145448652
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)N1CCCC1=O.COC(C)=O
InChIInChI=1S/C9H13NO3.C3H6O2/c1-3-9(12)13-7(2)10-6-4-5-8(10)11;1-3(4)5-2/h3,7H,1,4-6H2,2H3;1-2H3
InChIKeyKOSFVZWQXUFTFL-UHFFFAOYSA-N
XLogP0.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate?
The IUPAC name of methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate (CID 145448652) is methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate.
What is the SMILES notation for methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate?
The canonical SMILES for methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate is C=CC(=O)OC(C)N1CCCC1=O.COC(C)=O.
What is the InChIKey of methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate?
The InChIKey is KOSFVZWQXUFTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.C3H6O2/c1-3-9(12)13-7(2)10-6-4-5-8(10)11;1-3(4)5-2/h3,7H,1,4-6H2,2H3;1-2H3.
What are the key properties of methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate?
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate is sourced from PubChem (CID 145448652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).