ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate

C11H19NO3 — CID 55029263

IUPACethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate
SMILESC/C=C/C(=O)N(CC(=O)OCC)C(C)C
InChIInChI=1S/C11H19NO3/c1-5-7-10(13)12(9(3)4)8-11(14)15-6-2/h5,7,9H,6,8H2,1-4H3/b7-5+
InChIKeyDUHNNORUPHZPSP-FNORWQNLSA-N
MW213.28 g/mol
LogP1.36
Rot. Bonds5

About ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate

ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 55029263) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate
PubChem CID55029263
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate
SMILESC/C=C/C(=O)N(CC(=O)OCC)C(C)C
InChIInChI=1S/C11H19NO3/c1-5-7-10(13)12(9(3)4)8-11(14)15-6-2/h5,7,9H,6,8H2,1-4H3/b7-5+
InChIKeyDUHNNORUPHZPSP-FNORWQNLSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate (CID 55029263) is ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate is C/C=C/C(=O)N(CC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is DUHNNORUPHZPSP-FNORWQNLSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7-10(13)12(9(3)4)8-11(14)15-6-2/h5,7,9H,6,8H2,1-4H3/b7-5+.
What are the key properties of ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate?
ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 213.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 55029263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).