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

C9H16N2O3 — CID 176684183

IUPACethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C=C(N)C(C)=O
InChIInChI=1S/C9H16N2O3/c1-4-14-9(13)6-11(3)5-8(10)7(2)12/h5H,4,6,10H2,1-3H3
InChIKeyGBBSMKBYEBDCOZ-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.13
Rot. Bonds5

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

ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate (PubChem CID 176684183) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
PubChem CID176684183
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C=C(N)C(C)=O
InChIInChI=1S/C9H16N2O3/c1-4-14-9(13)6-11(3)5-8(10)7(2)12/h5H,4,6,10H2,1-3H3
InChIKeyGBBSMKBYEBDCOZ-UHFFFAOYSA-N
XLogP-0.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(dimethylamino)-2-(4-oxo-1-pyridinyl)prop-2-enoate
CID 117600789
ethyl 3-(dimethylamino)-2-(4-oxopyridin-1(4H)-yl)acrylate
CID 131732877
Ethane;ethyl 2-(4-oxo-1-pyridinyl)acetate
CID 145068804
ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate
CID 155037528
Methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
CID 176684184
3-Amino-1-(2-ethoxyethyl)-1,4-dihydropyridin-4-one
CID 82990001
3-Amino-1-[2-(2-methoxyethoxy)ethyl]-1,4-dihydropyridin-4-one
CID 82990005
Ethyl 2-(3-amino-4-oxo-1,4-dihydropyridin-1-yl)acetate
CID 82990578
Methyl 2-(3-amino-4-oxo-1,4-dihydropyridin-1-yl)acetate
CID 82990825
3-Amino-1-(2-butoxyethyl)-1,4-dihydropyridin-4-one
CID 82991382
Butyl 2-(3-amino-4-oxo-1-pyridinyl)acetate
CID 82991592
Propan-2-yl 2-(3-amino-4-oxo-1,4-dihydropyridin-1-yl)acetate
CID 82991853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate (CID 176684183) is ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate is CCOC(=O)CN(C)C=C(N)C(C)=O.
What is the InChIKey of ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
The InChIKey is GBBSMKBYEBDCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-14-9(13)6-11(3)5-8(10)7(2)12/h5H,4,6,10H2,1-3H3.
What are the key properties of ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate has a molecular weight of 200.24 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate is sourced from PubChem (CID 176684183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).