[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate

C13H13NO4 — CID 102481270

IUPAC[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](C#N)OC(C)=O
InChIInChI=1S/C13H13NO4/c1-9(15)17-12(8-14)13(18-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,1-2H3/t12-,13-/m1/s1
InChIKeyWKAZADFBNJJVLZ-CHWSQXEVSA-N
MW247.25 g/mol
LogP1.75
Rot. Bonds4

About [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate

[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate (PubChem CID 102481270) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
PubChem CID102481270
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](C#N)OC(C)=O
InChIInChI=1S/C13H13NO4/c1-9(15)17-12(8-14)13(18-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,1-2H3/t12-,13-/m1/s1
InChIKeyWKAZADFBNJJVLZ-CHWSQXEVSA-N
XLogP1.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
benzhydryl acetate;hydrazine
CID 122610283
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
(3-acetyloxy-2,3-diphenylpropyl)-chloromercury
CID 12556517

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate?
The IUPAC name of [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate (CID 102481270) is [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate.
What is the SMILES notation for [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate?
The canonical SMILES for [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate is CC(=O)O[C@H](c1ccccc1)[C@@H](C#N)OC(C)=O.
What is the InChIKey of [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate?
The InChIKey is WKAZADFBNJJVLZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(15)17-12(8-14)13(18-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate?
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate has a molecular weight of 247.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate is sourced from PubChem (CID 102481270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).