4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile

C16H23Cl2NO2Si — CID 66975505

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile
SMILESCC(C)(C)[Si](C)(C)OCC(O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO2Si/c1-16(2,3)22(4,5)21-10-15(20)12(9-19)11-6-7-13(17)14(18)8-11/h6-8,12,15,20H,10H2,1-5H3
InChIKeyCAWHHOFZTDYOCV-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.98
Rot. Bonds5

About 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile

4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile (PubChem CID 66975505) has the molecular formula C16H23Cl2NO2Si and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile
PubChem CID66975505
Molecular FormulaC16H23Cl2NO2Si
Molecular Weight360.36 g/mol
Exact Mass359.09
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile
SMILESCC(C)(C)[Si](C)(C)OCC(O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO2Si/c1-16(2,3)22(4,5)21-10-15(20)12(9-19)11-6-7-13(17)14(18)8-11/h6-8,12,15,20H,10H2,1-5H3
InChIKeyCAWHHOFZTDYOCV-UHFFFAOYSA-N
XLogP4.98
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol
CID 66976278
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropanenitrile
CID 101034537
2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethanamine
CID 146156914
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
1-amino-4-[tert-butyl(dimethyl)silyl]oxy-4-(3,4-dichlorophenyl)butan-2-ol
CID 70110091
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile
CID 66905883
2-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-pyridinyl)ethanol
CID 164921040
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloroaniline
CID 68654630
2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
CID 142535134

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile (CID 66975505) is 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile is CC(C)(C)[Si](C)(C)OCC(O)C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile?
The InChIKey is CAWHHOFZTDYOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO2Si/c1-16(2,3)22(4,5)21-10-15(20)12(9-19)11-6-7-13(17)14(18)8-11/h6-8,12,15,20H,10H2,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile?
4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile has a molecular weight of 360.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile is sourced from PubChem (CID 66975505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).