(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile

C17H24BNO2 — CID 146168343

IUPAC(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
SMILESCC1(C)OB(C[C@H](C#N)CCc2ccccc2)OC1(C)C
InChIInChI=1S/C17H24BNO2/c1-16(2)17(3,4)21-18(20-16)12-15(13-19)11-10-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/t15-/m1/s1
InChIKeyRMPZAJGGUJIYBG-OAHLLOKOSA-N
MW285.20 g/mol
LogP3.85
Rot. Bonds5

About (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile

(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile (PubChem CID 146168343) has the molecular formula C17H24BNO2 and a molecular weight of 285.20 g/mol. Its IUPAC name is (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile.

Molecular Properties

Compound Name(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
PubChem CID146168343
Molecular FormulaC17H24BNO2
Molecular Weight285.20 g/mol
Exact Mass285.19
IUPAC Name(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
SMILESCC1(C)OB(C[C@H](C#N)CCc2ccccc2)OC1(C)C
InChIInChI=1S/C17H24BNO2/c1-16(2)17(3,4)21-18(20-16)12-15(13-19)11-10-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/t15-/m1/s1
InChIKeyRMPZAJGGUJIYBG-OAHLLOKOSA-N
XLogP3.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
CID 165416659
2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
2-(methylaminomethyl)-4-phenylbutanenitrile
CID 129015746
2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine
CID 122393403
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 132919216
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
CID 54597883
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile?
The IUPAC name of (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile (CID 146168343) is (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile.
What is the SMILES notation for (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile?
The canonical SMILES for (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile is CC1(C)OB(C[C@H](C#N)CCc2ccccc2)OC1(C)C.
What is the InChIKey of (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile?
The InChIKey is RMPZAJGGUJIYBG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24BNO2/c1-16(2)17(3,4)21-18(20-16)12-15(13-19)11-10-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/t15-/m1/s1.
What are the key properties of (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile?
(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile has a molecular weight of 285.20 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile is sourced from PubChem (CID 146168343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).