ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate

C16H18N2O3 — CID 118581158

IUPACethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2ccccn2c1C(=O)C=CN(C)C
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)13-11-12-7-5-6-9-18(12)15(13)14(19)8-10-17(2)3/h5-11H,4H2,1-3H3
InChIKeyXFSVLQUVWZWMPG-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.37
Rot. Bonds5

About ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate

ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate (PubChem CID 118581158) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate
PubChem CID118581158
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2ccccn2c1C(=O)C=CN(C)C
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)13-11-12-7-5-6-9-18(12)15(13)14(19)8-10-17(2)3/h5-11H,4H2,1-3H3
InChIKeyXFSVLQUVWZWMPG-UHFFFAOYSA-N
XLogP2.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetylindolizine-3-carboxylate
CID 91665485
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 2,6-dimethyl-5-[(2-methylindolizine-3-carbonyl)amino]pyridine-3-carboxylate
CID 23794192
ethyl 5-(4-fluorobenzoyl)-6-methylindolizine-7-carboxylate
CID 72701725
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
ethyl 3,4-dihydropyrido[1,2-a]indole-2-carboxylate
CID 57271487
ethyl 3-acetyl-7-(acetyloxymethyl)indolizine-2-carboxylate
CID 67036529
ethyl 3-benzoyl-2-methylindolizine-8-carboxylate
CID 15562899
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
methyl 3-propylindolizine-2-carboxylate
CID 155255239

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate (CID 118581158) is ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate is CCOC(=O)c1cc2ccccn2c1C(=O)C=CN(C)C.
What is the InChIKey of ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate?
The InChIKey is XFSVLQUVWZWMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-21-16(20)13-11-12-7-5-6-9-18(12)15(13)14(19)8-10-17(2)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate?
ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate is sourced from PubChem (CID 118581158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).