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

C12H13NO2 — CID 102321496

IUPAC[(1S)-1-cyano-1-phenylpropyl] acetate
SMILESCC[C@](C#N)(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-12(9-13,15-10(2)14)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/t12-/m1/s1
InChIKeyDEGWMIOPLKVZCY-GFCCVEGCSA-N
MW203.24 g/mol
LogP2.38
Rot. Bonds3

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

[(1S)-1-cyano-1-phenylpropyl] acetate (PubChem CID 102321496) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(1S)-1-cyano-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-cyano-1-phenylpropyl] acetate
PubChem CID102321496
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[(1S)-1-cyano-1-phenylpropyl] acetate
SMILESCC[C@](C#N)(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-12(9-13,15-10(2)14)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/t12-/m1/s1
InChIKeyDEGWMIOPLKVZCY-GFCCVEGCSA-N
XLogP2.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
2-cyano-3,3-diethyl-2-phenylbutanedioic acid
CID 54145473
2,2-dicyano-N,N-dimethyl-2-phenylacetamide
CID 19919955
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
3-hydroxy-2-phenyl-2-trimethylsilyloxypropanenitrile
CID 101209370
(3-ethyl-3-phenylpentyl) acetate
CID 142276896
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-phenylpent-4-en-2-yl acetate
CID 15164764
tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate
CID 101165093

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-1-phenylpropyl] acetate?
The IUPAC name of [(1S)-1-cyano-1-phenylpropyl] acetate (CID 102321496) is [(1S)-1-cyano-1-phenylpropyl] acetate.
What is the SMILES notation for [(1S)-1-cyano-1-phenylpropyl] acetate?
The canonical SMILES for [(1S)-1-cyano-1-phenylpropyl] acetate is CC[C@](C#N)(OC(C)=O)c1ccccc1.
What is the InChIKey of [(1S)-1-cyano-1-phenylpropyl] acetate?
The InChIKey is DEGWMIOPLKVZCY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-12(9-13,15-10(2)14)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1S)-1-cyano-1-phenylpropyl] acetate?
[(1S)-1-cyano-1-phenylpropyl] acetate has a molecular weight of 203.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-1-phenylpropyl] acetate is sourced from PubChem (CID 102321496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).