(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile

C14H19NO2 — CID 101030359

IUPAC(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile
SMILESCC(C)(C)[C@@H](OCc1ccccc1)[C@H](O)C#N
InChIInChI=1S/C14H19NO2/c1-14(2,3)13(12(16)9-15)17-10-11-7-5-4-6-8-11/h4-8,12-13,16H,10H2,1-3H3/t12-,13+/m1/s1
InChIKeyGOKDFEHTSPAMSP-OLZOCXBDSA-N
MW233.31 g/mol
LogP2.50
Rot. Bonds4

About (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile

(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile (PubChem CID 101030359) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile
PubChem CID101030359
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile
SMILESCC(C)(C)[C@@H](OCc1ccccc1)[C@H](O)C#N
InChIInChI=1S/C14H19NO2/c1-14(2,3)13(12(16)9-15)17-10-11-7-5-4-6-8-11/h4-8,12-13,16H,10H2,1-3H3/t12-,13+/m1/s1
InChIKeyGOKDFEHTSPAMSP-OLZOCXBDSA-N
XLogP2.50
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxybutanenitrile
CID 100997655
[(2R)-1-hydroxy-4,4-dimethyl-3-phenylmethoxypentan-2-yl]carbamic acid
CID 67412266
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol
CID 165415763
(4S)-4-[(1R,2R)-1-hydroxy-3,3-dimethyl-2-phenylmethoxybutyl]-1,3-oxazolidin-2-one
CID 139252385
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
CID 42627879
methyl-diphenyl-[(E,3R,4S)-3,5,5-trimethyl-4-phenylmethoxyhex-1-enyl]silane
CID 132576559
(2R,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
CID 15691336

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile?
The IUPAC name of (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile (CID 101030359) is (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile.
What is the SMILES notation for (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile?
The canonical SMILES for (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile is CC(C)(C)[C@@H](OCc1ccccc1)[C@H](O)C#N.
What is the InChIKey of (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile?
The InChIKey is GOKDFEHTSPAMSP-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)13(12(16)9-15)17-10-11-7-5-4-6-8-11/h4-8,12-13,16H,10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile?
(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile is sourced from PubChem (CID 101030359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).