1-acetamidoethyl prop-2-enoate

C7H11NO3 — CID 54342222

IUPAC1-acetamidoethyl prop-2-enoate
SMILESC=CC(=O)OC(C)NC(C)=O
InChIInChI=1S/C7H11NO3/c1-4-7(10)11-6(3)8-5(2)9/h4,6H,1H2,2-3H3,(H,8,9)
InChIKeyTZTVWBVAAYGZNW-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.20
Rot. Bonds3

About 1-acetamidoethyl prop-2-enoate

1-acetamidoethyl prop-2-enoate (PubChem CID 54342222) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-acetamidoethyl prop-2-enoate.

Molecular Properties

Compound Name1-acetamidoethyl prop-2-enoate
PubChem CID54342222
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-acetamidoethyl prop-2-enoate
SMILESC=CC(=O)OC(C)NC(C)=O
InChIInChI=1S/C7H11NO3/c1-4-7(10)11-6(3)8-5(2)9/h4,6H,1H2,2-3H3,(H,8,9)
InChIKeyTZTVWBVAAYGZNW-UHFFFAOYSA-N
XLogP0.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetamidoethyl prop-2-enoate?
The IUPAC name of 1-acetamidoethyl prop-2-enoate (CID 54342222) is 1-acetamidoethyl prop-2-enoate.
What is the SMILES notation for 1-acetamidoethyl prop-2-enoate?
The canonical SMILES for 1-acetamidoethyl prop-2-enoate is C=CC(=O)OC(C)NC(C)=O.
What is the InChIKey of 1-acetamidoethyl prop-2-enoate?
The InChIKey is TZTVWBVAAYGZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-7(10)11-6(3)8-5(2)9/h4,6H,1H2,2-3H3,(H,8,9).
What are the key properties of 1-acetamidoethyl prop-2-enoate?
1-acetamidoethyl prop-2-enoate has a molecular weight of 157.17 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamidoethyl prop-2-enoate is sourced from PubChem (CID 54342222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).