[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate

C14H17NO3 — CID 101004424

IUPAC[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(O)c1cccc(C#N)c1
InChIInChI=1S/C14H17NO3/c1-14(2,3)13(17)18-9-12(16)11-6-4-5-10(7-11)8-15/h4-7,12,16H,9H2,1-3H3
InChIKeyGCARQUXTZNVNGD-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.18
Rot. Bonds3

About [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate

[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate (PubChem CID 101004424) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
PubChem CID101004424
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(O)c1cccc(C#N)c1
InChIInChI=1S/C14H17NO3/c1-14(2,3)13(17)18-9-12(16)11-6-4-5-10(7-11)8-15/h4-7,12,16H,9H2,1-3H3
InChIKeyGCARQUXTZNVNGD-UHFFFAOYSA-N
XLogP2.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl] 2,2-dimethylpropanoate
CID 135065936
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
CID 171246820
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate (CID 101004424) is [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(O)c1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate?
The InChIKey is GCARQUXTZNVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)13(17)18-9-12(16)11-6-4-5-10(7-11)8-15/h4-7,12,16H,9H2,1-3H3.
What are the key properties of [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate?
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate has a molecular weight of 247.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101004424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).