methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate

C12H19NO3 — CID 77101288

IUPACmethyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCCC(=CCN1CC(C)CC1=O)C(=O)OC
InChIInChI=1S/C12H19NO3/c1-4-10(12(15)16-3)5-6-13-8-9(2)7-11(13)14/h5,9H,4,6-8H2,1-3H3
InChIKeyLCBKTWMCXWVXSI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate

methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate (PubChem CID 77101288) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate
PubChem CID77101288
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCCC(=CCN1CC(C)CC1=O)C(=O)OC
InChIInChI=1S/C12H19NO3/c1-4-10(12(15)16-3)5-6-13-8-9(2)7-11(13)14/h5,9H,4,6-8H2,1-3H3
InChIKeyLCBKTWMCXWVXSI-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate (CID 77101288) is methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate is CCC(=CCN1CC(C)CC1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate?
The InChIKey is LCBKTWMCXWVXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-10(12(15)16-3)5-6-13-8-9(2)7-11(13)14/h5,9H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 77101288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).