2-(prop-2-enoylamino)ethyl 3-oxobutanoate

C9H13NO4 — CID 22183013

IUPAC2-(prop-2-enoylamino)ethyl 3-oxobutanoate
SMILESC=CC(=O)NCCOC(=O)CC(C)=O
InChIInChI=1S/C9H13NO4/c1-3-8(12)10-4-5-14-9(13)6-7(2)11/h3H,1,4-6H2,2H3,(H,10,12)
InChIKeyRUYYZQCJUGZUCW-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.19
Rot. Bonds6

About 2-(prop-2-enoylamino)ethyl 3-oxobutanoate

2-(prop-2-enoylamino)ethyl 3-oxobutanoate (PubChem CID 22183013) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(prop-2-enoylamino)ethyl 3-oxobutanoate
PubChem CID22183013
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(prop-2-enoylamino)ethyl 3-oxobutanoate
SMILESC=CC(=O)NCCOC(=O)CC(C)=O
InChIInChI=1S/C9H13NO4/c1-3-8(12)10-4-5-14-9(13)6-7(2)11/h3H,1,4-6H2,2H3,(H,10,12)
InChIKeyRUYYZQCJUGZUCW-UHFFFAOYSA-N
XLogP-0.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)ethyl 3-oxobutanoate?
The IUPAC name of 2-(prop-2-enoylamino)ethyl 3-oxobutanoate (CID 22183013) is 2-(prop-2-enoylamino)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(prop-2-enoylamino)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(prop-2-enoylamino)ethyl 3-oxobutanoate is C=CC(=O)NCCOC(=O)CC(C)=O.
What is the InChIKey of 2-(prop-2-enoylamino)ethyl 3-oxobutanoate?
The InChIKey is RUYYZQCJUGZUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-8(12)10-4-5-14-9(13)6-7(2)11/h3H,1,4-6H2,2H3,(H,10,12).
What are the key properties of 2-(prop-2-enoylamino)ethyl 3-oxobutanoate?
2-(prop-2-enoylamino)ethyl 3-oxobutanoate has a molecular weight of 199.21 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)ethyl 3-oxobutanoate is sourced from PubChem (CID 22183013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).