ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate

C14H20N2O3 — CID 113331340

IUPACethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1cccn1CC
InChIInChI=1S/C14H20N2O3/c1-4-9-16(11-13(17)19-6-3)14(18)12-8-7-10-15(12)5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3
InChIKeyXSGPTJBSHIETKZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.70
Rot. Bonds7

About ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate

ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate (PubChem CID 113331340) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
PubChem CID113331340
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1cccn1CC
InChIInChI=1S/C14H20N2O3/c1-4-9-16(11-13(17)19-6-3)14(18)12-8-7-10-15(12)5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3
InChIKeyXSGPTJBSHIETKZ-UHFFFAOYSA-N
XLogP1.70
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 113331339
ethyl 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)-prop-2-enylamino]acetate
CID 115538810
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395
ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-prop-2-enylamino]acetate
CID 113331322
ethyl 2-[(1-methylpyrrole-2-carbonyl)-propylamino]acetate
CID 54898758
ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
CID 103874553
ethyl 2-[1,2-oxazole-3-carbonyl(prop-2-enyl)amino]acetate
CID 79001277
ethyl 2-[(1,3-dimethylpyrazole-4-carbonyl)-prop-2-enylamino]acetate
CID 113235364
ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 78978852
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
2-[2-[2-methoxyethyl(prop-2-enyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 103339961
ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate
CID 78978188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate (CID 113331340) is ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)c1cccn1CC.
What is the InChIKey of ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate?
The InChIKey is XSGPTJBSHIETKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-9-16(11-13(17)19-6-3)14(18)12-8-7-10-15(12)5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3.
What are the key properties of ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate?
ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate has a molecular weight of 264.32 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 113331340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).