[(1S)-1-cyano-1-phenylethyl] acetate

C11H11NO2 — CID 13433573

IUPAC[(1S)-1-cyano-1-phenylethyl] acetate
SMILESCC(=O)O[C@](C)(C#N)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-9(13)14-11(2,8-12)10-6-4-3-5-7-10/h3-7H,1-2H3/t11-/m1/s1
InChIKeyYSBLMHQWCQTPMT-LLVKDONJSA-N
MW189.21 g/mol
LogP1.99
Rot. Bonds2

About [(1S)-1-cyano-1-phenylethyl] acetate

[(1S)-1-cyano-1-phenylethyl] acetate (PubChem CID 13433573) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is [(1S)-1-cyano-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-cyano-1-phenylethyl] acetate
PubChem CID13433573
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name[(1S)-1-cyano-1-phenylethyl] acetate
SMILESCC(=O)O[C@](C)(C#N)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-9(13)14-11(2,8-12)10-6-4-3-5-7-10/h3-7H,1-2H3/t11-/m1/s1
InChIKeyYSBLMHQWCQTPMT-LLVKDONJSA-N
XLogP1.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
(3-fluoro-2-phenylbut-3-en-2-yl) acetate
CID 10910741
2-phenylpent-4-en-2-yl acetate
CID 15164764
2-phenyl-2-phenylmethoxypropanenitrile
CID 162364617
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
benzoic acid;tert-butyl acetate
CID 143820890
Se-methyl 2-cyano-2-phenylpropaneselenoate
CID 15778728

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-1-phenylethyl] acetate?
The IUPAC name of [(1S)-1-cyano-1-phenylethyl] acetate (CID 13433573) is [(1S)-1-cyano-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-1-cyano-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-1-cyano-1-phenylethyl] acetate is CC(=O)O[C@](C)(C#N)c1ccccc1.
What is the InChIKey of [(1S)-1-cyano-1-phenylethyl] acetate?
The InChIKey is YSBLMHQWCQTPMT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11NO2/c1-9(13)14-11(2,8-12)10-6-4-3-5-7-10/h3-7H,1-2H3/t11-/m1/s1.
What are the key properties of [(1S)-1-cyano-1-phenylethyl] acetate?
[(1S)-1-cyano-1-phenylethyl] acetate has a molecular weight of 189.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-1-phenylethyl] acetate is sourced from PubChem (CID 13433573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).