[2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate

C13H21NO3 — CID 139715945

IUPAC[2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCN1CCCC1=O
InChIInChI=1S/C13H21NO3/c1-10(2)13(16)17-9-11(3)6-8-14-7-4-5-12(14)15/h11H,1,4-9H2,2-3H3
InChIKeyYLSOSEWVNXODOV-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds6

About [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate

[2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate (PubChem CID 139715945) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate
PubChem CID139715945
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCN1CCCC1=O
InChIInChI=1S/C13H21NO3/c1-10(2)13(16)17-9-11(3)6-8-14-7-4-5-12(14)15/h11H,1,4-9H2,2-3H3
InChIKeyYLSOSEWVNXODOV-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
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 [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate (CID 139715945) is [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)CCN1CCCC1=O.
What is the InChIKey of [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate?
The InChIKey is YLSOSEWVNXODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)13(16)17-9-11(3)6-8-14-7-4-5-12(14)15/h11H,1,4-9H2,2-3H3.
What are the key properties of [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate?
[2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-oxopyrrolidin-1-yl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139715945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).