ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate

C8H13NO3 — CID 10821061

IUPACethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C/C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-12-8(11)6-9-5-4-7(2)10/h4-5,9H,3,6H2,1-2H3/b5-4+
InChIKeyFCCQYYSBUMEGJP-SNAWJCMRSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds5

About ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate

ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate (PubChem CID 10821061) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate
PubChem CID10821061
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C/C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-12-8(11)6-9-5-4-7(2)10/h4-5,9H,3,6H2,1-2H3/b5-4+
InChIKeyFCCQYYSBUMEGJP-SNAWJCMRSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-oxobut-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate (CID 10821061) is ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate is CCOC(=O)CN/C=C/C(C)=O.
What is the InChIKey of ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate?
The InChIKey is FCCQYYSBUMEGJP-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-12-8(11)6-9-5-4-7(2)10/h4-5,9H,3,6H2,1-2H3/b5-4+.
What are the key properties of ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate?
ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-oxobut-1-enyl]amino]acetate is sourced from PubChem (CID 10821061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).