[pent-4-ynoyl(prop-2-enyl)amino] acetate

C10H13NO3 — CID 13128359

IUPAC[pent-4-ynoyl(prop-2-enyl)amino] acetate
SMILESC#CCCC(=O)N(CC=C)OC(C)=O
InChIInChI=1S/C10H13NO3/c1-4-6-7-10(13)11(8-5-2)14-9(3)12/h1,5H,2,6-8H2,3H3
InChIKeyMHAYTUSWMZEBRL-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.89
Rot. Bonds4

About [pent-4-ynoyl(prop-2-enyl)amino] acetate

[pent-4-ynoyl(prop-2-enyl)amino] acetate (PubChem CID 13128359) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is [pent-4-ynoyl(prop-2-enyl)amino] acetate.

Molecular Properties

Compound Name[pent-4-ynoyl(prop-2-enyl)amino] acetate
PubChem CID13128359
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name[pent-4-ynoyl(prop-2-enyl)amino] acetate
SMILESC#CCCC(=O)N(CC=C)OC(C)=O
InChIInChI=1S/C10H13NO3/c1-4-6-7-10(13)11(8-5-2)14-9(3)12/h1,5H,2,6-8H2,3H3
InChIKeyMHAYTUSWMZEBRL-UHFFFAOYSA-N
XLogP0.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [pent-4-ynoyl(prop-2-enyl)amino] acetate?
The IUPAC name of [pent-4-ynoyl(prop-2-enyl)amino] acetate (CID 13128359) is [pent-4-ynoyl(prop-2-enyl)amino] acetate.
What is the SMILES notation for [pent-4-ynoyl(prop-2-enyl)amino] acetate?
The canonical SMILES for [pent-4-ynoyl(prop-2-enyl)amino] acetate is C#CCCC(=O)N(CC=C)OC(C)=O.
What is the InChIKey of [pent-4-ynoyl(prop-2-enyl)amino] acetate?
The InChIKey is MHAYTUSWMZEBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-6-7-10(13)11(8-5-2)14-9(3)12/h1,5H,2,6-8H2,3H3.
What are the key properties of [pent-4-ynoyl(prop-2-enyl)amino] acetate?
[pent-4-ynoyl(prop-2-enyl)amino] acetate has a molecular weight of 195.22 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [pent-4-ynoyl(prop-2-enyl)amino] acetate is sourced from PubChem (CID 13128359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).