[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate

C13H15NO3 — CID 11218534

IUPAC[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate
SMILESCC(=O)O[C@H](CC#N)COc1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-10-3-5-12(6-4-10)16-9-13(7-8-14)17-11(2)15/h3-6,13H,7,9H2,1-2H3/t13-/m1/s1
InChIKeyYHSKTNMZEIOXLH-CYBMUJFWSA-N
MW233.27 g/mol
LogP2.22
Rot. Bonds5

About [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate

[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate (PubChem CID 11218534) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate
PubChem CID11218534
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate
SMILESCC(=O)O[C@H](CC#N)COc1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-10-3-5-12(6-4-10)16-9-13(7-8-14)17-11(2)15/h3-6,13H,7,9H2,1-2H3/t13-/m1/s1
InChIKeyYHSKTNMZEIOXLH-CYBMUJFWSA-N
XLogP2.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
CID 101129348
[(2R)-1-cyano-3-naphthalen-2-yloxypropan-2-yl] acetate
CID 101129347
[(2R)-1-amino-3-cyanopropan-2-yl] acetate
CID 130737264
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
methyl 3-acetyloxy-4-cyanobutanoate
CID 23256161
tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
CID 70966461
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
CID 20718970
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696
2-bromo-3-(4-methylphenoxy)propan-1-ol
CID 86054992

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate?
The IUPAC name of [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate (CID 11218534) is [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate?
The canonical SMILES for [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate is CC(=O)O[C@H](CC#N)COc1ccc(C)cc1.
What is the InChIKey of [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate?
The InChIKey is YHSKTNMZEIOXLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-3-5-12(6-4-10)16-9-13(7-8-14)17-11(2)15/h3-6,13H,7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate?
[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate has a molecular weight of 233.27 g/mol, XLogP of 2.22, 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-(4-methylphenoxy)propan-2-yl] acetate is sourced from PubChem (CID 11218534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).