4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid

C12H13NO3 — CID 126728507

IUPAC4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
SMILESCC(O)(CCc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-12(16,11(14)15)7-6-9-2-4-10(8-13)5-3-9/h2-5,16H,6-7H2,1H3,(H,14,15)
InChIKeyKIUPDPASVKKASU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.33
Rot. Bonds4

About 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid

4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid (PubChem CID 126728507) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
PubChem CID126728507
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
SMILESCC(O)(CCc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-12(16,11(14)15)7-6-9-2-4-10(8-13)5-3-9/h2-5,16H,6-7H2,1H3,(H,14,15)
InChIKeyKIUPDPASVKKASU-UHFFFAOYSA-N
XLogP1.33
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
(2R)-N-[(5-cyano-2-fluorophenyl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
CID 124854289
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
CID 115481604
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175112
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 176897264
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid (CID 126728507) is 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid is CC(O)(CCc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid?
The InChIKey is KIUPDPASVKKASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(16,11(14)15)7-6-9-2-4-10(8-13)5-3-9/h2-5,16H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid?
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 126728507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).