ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate

C11H17NO3 — CID 54182106

IUPACethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate
SMILESC=CCN(CC=C)C(=O)CC(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-7-12(8-5-2)10(13)9-11(14)15-6-3/h4-5H,1-2,6-9H2,3H3
InChIKeyPCNIUBQLROFFJH-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.14
Rot. Bonds7

About ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate

ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate (PubChem CID 54182106) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate
PubChem CID54182106
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate
SMILESC=CCN(CC=C)C(=O)CC(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-7-12(8-5-2)10(13)9-11(14)15-6-3/h4-5H,1-2,6-9H2,3H3
InChIKeyPCNIUBQLROFFJH-UHFFFAOYSA-N
XLogP1.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate 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 3-(diethylamino)-3-oxopropanoate
CID 287073
N-allyl-malonamic acid ethyl ester
CID 24763927
Ethyl 3-[methyl(prop-2-enyl)amino]propanoate
CID 19426639
Ethyl 3-[bis(prop-2-enyl)amino]propanoate
CID 60649442
Ethyl 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 84347136
Ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate
CID 112743132
Methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate
CID 121000850
Ethyl 3-[methyl(prop-2-enoyl)amino]propanoate
CID 11126961
Ethyl 3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-oxopropanoate
CID 20161373
Ethenyl 3-[methyl(3-propanoyloxypropanoyl)amino]propanoate
CID 58544140
4-Prop-2-enyl-1,4-oxazepane-5,7-dione
CID 67244115
3-[Ethyl(prop-2-enoyl)amino]propyl propanoate
CID 134486150

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate (CID 54182106) is ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate is C=CCN(CC=C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate?
The InChIKey is PCNIUBQLROFFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-7-12(8-5-2)10(13)9-11(14)15-6-3/h4-5H,1-2,6-9H2,3H3.
What are the key properties of ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate?
ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate has a molecular weight of 211.26 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate is sourced from PubChem (CID 54182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).