ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate

C12H23NO3 — CID 170570578

IUPACethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
SMILESC/C=C/C(=O)N(CC)CC(=O)OCC.CC
InChIInChI=1S/C10H17NO3.C2H6/c1-4-7-9(12)11(5-2)8-10(13)14-6-3;1-2/h4,7H,5-6,8H2,1-3H3;1-2H3/b7-4+;
InChIKeyYOPXQWWVBPXGGX-KQGICBIGSA-N
MW229.32 g/mol
LogP2.00
Rot. Bonds5

About ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate

ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate (PubChem CID 170570578) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
PubChem CID170570578
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
SMILESC/C=C/C(=O)N(CC)CC(=O)OCC.CC
InChIInChI=1S/C10H17NO3.C2H6/c1-4-7-9(12)11(5-2)8-10(13)14-6-3;1-2/h4,7H,5-6,8H2,1-3H3;1-2H3/b7-4+;
InChIKeyYOPXQWWVBPXGGX-KQGICBIGSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.00
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 ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate?
The IUPAC name of ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate (CID 170570578) is ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate.
What is the SMILES notation for ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate?
The canonical SMILES for ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate is C/C=C/C(=O)N(CC)CC(=O)OCC.CC.
What is the InChIKey of ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate?
The InChIKey is YOPXQWWVBPXGGX-KQGICBIGSA-N. The full InChI is InChI=1S/C10H17NO3.C2H6/c1-4-7-9(12)11(5-2)8-10(13)14-6-3;1-2/h4,7H,5-6,8H2,1-3H3;1-2H3/b7-4+;.
What are the key properties of ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate?
ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate has a molecular weight of 229.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate is sourced from PubChem (CID 170570578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).