[2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate

C9H15NO5 — CID 23522199

IUPAC[2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate
SMILESC/C=C/C(O)N(CO)C(=O)COC(C)=O
InChIInChI=1S/C9H15NO5/c1-3-4-8(13)10(6-11)9(14)5-15-7(2)12/h3-4,8,11,13H,5-6H2,1-2H3/b4-3+
InChIKeyOTLSDZXTACULDX-ONEGZZNKSA-N
MW217.22 g/mol
LogP-0.78
Rot. Bonds5

About [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate

[2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate (PubChem CID 23522199) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate
PubChem CID23522199
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name[2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate
SMILESC/C=C/C(O)N(CO)C(=O)COC(C)=O
InChIInChI=1S/C9H15NO5/c1-3-4-8(13)10(6-11)9(14)5-15-7(2)12/h3-4,8,11,13H,5-6H2,1-2H3/b4-3+
InChIKeyOTLSDZXTACULDX-ONEGZZNKSA-N
XLogP-0.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate (CID 23522199) is [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate is C/C=C/C(O)N(CO)C(=O)COC(C)=O.
What is the InChIKey of [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate?
The InChIKey is OTLSDZXTACULDX-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-4-8(13)10(6-11)9(14)5-15-7(2)12/h3-4,8,11,13H,5-6H2,1-2H3/b4-3+.
What are the key properties of [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate?
[2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate has a molecular weight of 217.22 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-1-hydroxybut-2-enyl]-(hydroxymethyl)amino]-2-oxoethyl] acetate is sourced from PubChem (CID 23522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).