acetamidomethyl acetate

C5H9NO3 — CID 12539853

IUPACacetamidomethyl acetate
SMILESCC(=O)NCOC(C)=O
InChIInChI=1S/C5H9NO3/c1-4(7)6-3-9-5(2)8/h3H2,1-2H3,(H,6,7)
InChIKeyJIYAUZMNUQFTOM-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.36
Rot. Bonds2

About acetamidomethyl acetate

acetamidomethyl acetate (PubChem CID 12539853) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is acetamidomethyl acetate.

Molecular Properties

Compound Nameacetamidomethyl acetate
PubChem CID12539853
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Nameacetamidomethyl acetate
SMILESCC(=O)NCOC(C)=O
InChIInChI=1S/C5H9NO3/c1-4(7)6-3-9-5(2)8/h3H2,1-2H3,(H,6,7)
InChIKeyJIYAUZMNUQFTOM-UHFFFAOYSA-N
XLogP-0.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetamidomethyl acetate?
The IUPAC name of acetamidomethyl acetate (CID 12539853) is acetamidomethyl acetate.
What is the SMILES notation for acetamidomethyl acetate?
The canonical SMILES for acetamidomethyl acetate is CC(=O)NCOC(C)=O.
What is the InChIKey of acetamidomethyl acetate?
The InChIKey is JIYAUZMNUQFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(7)6-3-9-5(2)8/h3H2,1-2H3,(H,6,7).
What are the key properties of acetamidomethyl acetate?
acetamidomethyl acetate has a molecular weight of 131.13 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamidomethyl acetate is sourced from PubChem (CID 12539853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).