ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate

C13H22N2O3 — CID 115538849

IUPACethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C1CCN(C)C1
InChIInChI=1S/C13H22N2O3/c1-4-7-15(10-12(16)18-5-2)13(17)11-6-8-14(3)9-11/h4,11H,1,5-10H2,2-3H3
InChIKeyDEFSSRPTNDCLCW-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.52
Rot. Bonds6

About ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate

ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate (PubChem CID 115538849) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate
PubChem CID115538849
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C1CCN(C)C1
InChIInChI=1S/C13H22N2O3/c1-4-7-15(10-12(16)18-5-2)13(17)11-6-8-14(3)9-11/h4,11H,1,5-10H2,2-3H3
InChIKeyDEFSSRPTNDCLCW-UHFFFAOYSA-N
XLogP0.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.52
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-[(2-cycloheptylacetyl)-prop-2-enylamino]acetate
CID 115681468
ethyl 2-[3-cyclopentylpropanoyl(prop-2-enyl)amino]acetate
CID 78978796
ethyl 2-[2-cyclopropylpropanoyl(prop-2-enyl)amino]acetate
CID 79506559
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
ethyl 2-[cyclopentylcarbamoyl(prop-2-enyl)amino]acetate
CID 113331353
ethyl 2-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]-propylamino]acetate
CID 87031091
ethyl 2-[(4-methylcyclohexanecarbonyl)-propylamino]acetate
CID 79005878
ethyl 2-[(2-oxo-2-pyrrolidin-1-ylethyl)-prop-2-enylamino]acetate
CID 78979118
ethyl 2-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]acetate
CID 61012248
2-[[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79275776
2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79262829
ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate
CID 107262087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate (CID 115538849) is ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)C1CCN(C)C1.
What is the InChIKey of ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate?
The InChIKey is DEFSSRPTNDCLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-7-15(10-12(16)18-5-2)13(17)11-6-8-14(3)9-11/h4,11H,1,5-10H2,2-3H3.
What are the key properties of ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate?
ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate has a molecular weight of 254.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 115538849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).