ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate

C15H22N2O3 — CID 42759938

IUPACethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
SMILESC=CCN(Cc1cccn1C)C(=O)CCC(=O)OCC
InChIInChI=1S/C15H22N2O3/c1-4-10-17(12-13-7-6-11-16(13)3)14(18)8-9-15(19)20-5-2/h4,6-7,11H,1,5,8-10,12H2,2-3H3
InChIKeyBDQVIOPCOPKJNH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.88
Rot. Bonds8

About ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate

ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate (PubChem CID 42759938) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
PubChem CID42759938
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
SMILESC=CCN(Cc1cccn1C)C(=O)CCC(=O)OCC
InChIInChI=1S/C15H22N2O3/c1-4-10-17(12-13-7-6-11-16(13)3)14(18)8-9-15(19)20-5-2/h4,6-7,11H,1,5,8-10,12H2,2-3H3
InChIKeyBDQVIOPCOPKJNH-UHFFFAOYSA-N
XLogP1.88
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 5161014
ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4553190
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3919355
ethyl 3-(1-methylpyrrol-2-yl)propanoate
CID 69110219
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 4569651
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylhexanamide
CID 42770766
N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyloctanamide
CID 5121435
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 42770764
2-[tert-butylcarbamoyl(prop-2-enyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3948114
ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate
CID 103713412
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 4222095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate (CID 42759938) is ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate is C=CCN(Cc1cccn1C)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate?
The InChIKey is BDQVIOPCOPKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-10-17(12-13-7-6-11-16(13)3)14(18)8-9-15(19)20-5-2/h4,6-7,11H,1,5,8-10,12H2,2-3H3.
What are the key properties of ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate?
ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate has a molecular weight of 278.35 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate is sourced from PubChem (CID 42759938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).