[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate

C12H13NO3 — CID 101129348

IUPAC[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CC#N)COc1ccccc1
InChIInChI=1S/C12H13NO3/c1-10(14)16-12(7-8-13)9-15-11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3/t12-/m1/s1
InChIKeyZBRFBXGHIKPSPY-GFCCVEGCSA-N
MW219.24 g/mol
LogP1.91
Rot. Bonds5

About [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate

[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate (PubChem CID 101129348) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
PubChem CID101129348
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CC#N)COc1ccccc1
InChIInChI=1S/C12H13NO3/c1-10(14)16-12(7-8-13)9-15-11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3/t12-/m1/s1
InChIKeyZBRFBXGHIKPSPY-GFCCVEGCSA-N
XLogP1.91
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-cyano-3-phenoxypropan-2-yl] 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 [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate (CID 101129348) is [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate is CC(=O)O[C@H](CC#N)COc1ccccc1.
What is the InChIKey of [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate?
The InChIKey is ZBRFBXGHIKPSPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO3/c1-10(14)16-12(7-8-13)9-15-11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate?
[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate has a molecular weight of 219.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-cyano-3-phenoxypropan-2-yl] acetate is sourced from PubChem (CID 101129348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).