ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate

C10H15NO4 — CID 141340682

IUPACethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
SMILESC=C(CNC(=O)CC(C)=O)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-4-15-10(14)7(2)6-11-9(13)5-8(3)12/h2,4-6H2,1,3H3,(H,11,13)
InChIKeyRDNQAIZBYSVTLD-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.20
Rot. Bonds6

About ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate

ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate (PubChem CID 141340682) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
PubChem CID141340682
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
SMILESC=C(CNC(=O)CC(C)=O)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-4-15-10(14)7(2)6-11-9(13)5-8(3)12/h2,4-6H2,1,3H3,(H,11,13)
InChIKeyRDNQAIZBYSVTLD-UHFFFAOYSA-N
XLogP0.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
CID 175460063
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2-oxo-2-(2-oxopropylamino)acetate
CID 57348900
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
CID 103261510
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]prop-2-enoate
CID 103262400
N-[2-(diethylamino)-2-oxoethyl]-3-oxobutanamide
CID 112704350
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
CID 139434277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate (CID 141340682) is ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate is C=C(CNC(=O)CC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate?
The InChIKey is RDNQAIZBYSVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-15-10(14)7(2)6-11-9(13)5-8(3)12/h2,4-6H2,1,3H3,(H,11,13).
What are the key properties of ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate?
ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate has a molecular weight of 213.23 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate is sourced from PubChem (CID 141340682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).