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

C13H15NO3 — CID 15965802

IUPAC[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CC#N)COCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-11(15)17-13(7-8-14)10-16-9-12-5-3-2-4-6-12/h2-6,13H,7,9-10H2,1H3/t13-/m1/s1
InChIKeyQSUMSOYQVYQXCH-CYBMUJFWSA-N
MW233.27 g/mol
LogP2.05
Rot. Bonds6

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

[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate (PubChem CID 15965802) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
PubChem CID15965802
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CC#N)COCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-11(15)17-13(7-8-14)10-16-9-12-5-3-2-4-6-12/h2-6,13H,7,9-10H2,1H3/t13-/m1/s1
InChIKeyQSUMSOYQVYQXCH-CYBMUJFWSA-N
XLogP2.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
CID 101129348
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2R)-1-cyano-3-naphthalen-2-yloxypropan-2-yl] acetate
CID 101129347
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
CID 18647593
[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate
CID 11218534
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate (CID 15965802) is [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate is CC(=O)O[C@H](CC#N)COCc1ccccc1.
What is the InChIKey of [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate?
The InChIKey is QSUMSOYQVYQXCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-11(15)17-13(7-8-14)10-16-9-12-5-3-2-4-6-12/h2-6,13H,7,9-10H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate?
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate has a molecular weight of 233.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate is sourced from PubChem (CID 15965802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).