1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate

C14H22N2O3 — CID 140992613

IUPAC1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate
SMILESC=CN1CCCC1CC(=C=O)C(=O)OC(C)N(C)C
InChIInChI=1S/C14H22N2O3/c1-5-16-8-6-7-13(16)9-12(10-17)14(18)19-11(2)15(3)4/h5,11,13H,1,6-9H2,2-4H3
InChIKeyXMUJAKLITFKNCR-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.19
Rot. Bonds6

About 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate

1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate (PubChem CID 140992613) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate.

Molecular Properties

Compound Name1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate
PubChem CID140992613
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate
SMILESC=CN1CCCC1CC(=C=O)C(=O)OC(C)N(C)C
InChIInChI=1S/C14H22N2O3/c1-5-16-8-6-7-13(16)9-12(10-17)14(18)19-11(2)15(3)4/h5,11,13H,1,6-9H2,2-4H3
InChIKeyXMUJAKLITFKNCR-UHFFFAOYSA-N
XLogP1.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-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 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate?
The IUPAC name of 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate (CID 140992613) is 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate.
What is the SMILES notation for 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate?
The canonical SMILES for 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate is C=CN1CCCC1CC(=C=O)C(=O)OC(C)N(C)C.
What is the InChIKey of 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate?
The InChIKey is XMUJAKLITFKNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-16-8-6-7-13(16)9-12(10-17)14(18)19-11(2)15(3)4/h5,11,13H,1,6-9H2,2-4H3.
What are the key properties of 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate?
1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl 2-[(1-ethenylpyrrolidin-2-yl)methyl]-3-oxoprop-2-enoate is sourced from PubChem (CID 140992613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).