(3-acetamido-3-oxopropyl) acetate

C7H10NO4+ — CID 20760674

IUPAC(3-acetamido-3-oxopropyl) acetate
SMILES[CH2+]C(=O)OCCC(=O)NC(C)=O
InChIInChI=1S/C7H9NO4/c1-5(9)8-7(11)3-4-12-6(2)10/h2-4H2,1H3/p+1
InChIKeySOMFPMIGNLCKKK-UHFFFAOYSA-O
MW172.16 g/mol
LogP-0.58
Rot. Bonds3

About (3-acetamido-3-oxopropyl) acetate

(3-acetamido-3-oxopropyl) acetate (PubChem CID 20760674) has the molecular formula C7H10NO4+ and a molecular weight of 172.16 g/mol. Its IUPAC name is (3-acetamido-3-oxopropyl) acetate.

Molecular Properties

Compound Name(3-acetamido-3-oxopropyl) acetate
PubChem CID20760674
Molecular FormulaC7H10NO4+
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(3-acetamido-3-oxopropyl) acetate
SMILES[CH2+]C(=O)OCCC(=O)NC(C)=O
InChIInChI=1S/C7H9NO4/c1-5(9)8-7(11)3-4-12-6(2)10/h2-4H2,1H3/p+1
InChIKeySOMFPMIGNLCKKK-UHFFFAOYSA-O
XLogP-0.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3-acetamido-3-oxopropyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-3-oxopropyl) acetate?
The IUPAC name of (3-acetamido-3-oxopropyl) acetate (CID 20760674) is (3-acetamido-3-oxopropyl) acetate.
What is the SMILES notation for (3-acetamido-3-oxopropyl) acetate?
The canonical SMILES for (3-acetamido-3-oxopropyl) acetate is [CH2+]C(=O)OCCC(=O)NC(C)=O.
What is the InChIKey of (3-acetamido-3-oxopropyl) acetate?
The InChIKey is SOMFPMIGNLCKKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9NO4/c1-5(9)8-7(11)3-4-12-6(2)10/h2-4H2,1H3/p+1.
What are the key properties of (3-acetamido-3-oxopropyl) acetate?
(3-acetamido-3-oxopropyl) acetate has a molecular weight of 172.16 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-3-oxopropyl) acetate is sourced from PubChem (CID 20760674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).