(1-acetyloxy-2-anilino-2-oxoethyl) acetate

C12H13NO5 — CID 177149111

IUPAC(1-acetyloxy-2-anilino-2-oxoethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H13NO5/c1-8(14)17-12(18-9(2)15)11(16)13-10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,13,16)
InChIKeyUSBLBFCFTJVASA-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.08
Rot. Bonds4

About (1-acetyloxy-2-anilino-2-oxoethyl) acetate

(1-acetyloxy-2-anilino-2-oxoethyl) acetate (PubChem CID 177149111) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (1-acetyloxy-2-anilino-2-oxoethyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-anilino-2-oxoethyl) acetate
PubChem CID177149111
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(1-acetyloxy-2-anilino-2-oxoethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H13NO5/c1-8(14)17-12(18-9(2)15)11(16)13-10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,13,16)
InChIKeyUSBLBFCFTJVASA-UHFFFAOYSA-N
XLogP1.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-acetyloxy-2-anilino-2-oxoethyl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[1-acetyloxy-2-oxo-2-(2-phenylanilino)ethyl] acetate
CID 11500814
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
(1-anilino-1-oxohexan-2-yl) acetate
CID 134107020
3-anilino-2-methoxy-3-oxopropanoic acid
CID 57113581
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
acetyl bromide;N-phenylacetamide
CID 175285562
(2R)-2-amino-N-phenylpropanamide
CID 10607114
cobalt;N-phenylacetamide
CID 158689050
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-anilino-2-oxoethyl) acetate?
The IUPAC name of (1-acetyloxy-2-anilino-2-oxoethyl) acetate (CID 177149111) is (1-acetyloxy-2-anilino-2-oxoethyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-anilino-2-oxoethyl) acetate?
The canonical SMILES for (1-acetyloxy-2-anilino-2-oxoethyl) acetate is CC(=O)OC(OC(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of (1-acetyloxy-2-anilino-2-oxoethyl) acetate?
The InChIKey is USBLBFCFTJVASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(14)17-12(18-9(2)15)11(16)13-10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,13,16).
What are the key properties of (1-acetyloxy-2-anilino-2-oxoethyl) acetate?
(1-acetyloxy-2-anilino-2-oxoethyl) acetate has a molecular weight of 251.24 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-anilino-2-oxoethyl) acetate is sourced from PubChem (CID 177149111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).