(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile

C15H20BNO2 — CID 101455172

IUPAC(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile
SMILESCC1(C)OB([C@@H](CC#N)c2ccccc2)OC1(C)C
InChIInChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13(10-11-17)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3/t13-/m0/s1
InChIKeyBBWKWZHNONSMMB-ZDUSSCGKSA-N
MW257.14 g/mol
LogP3.32
Rot. Bonds3

About (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile

(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile (PubChem CID 101455172) has the molecular formula C15H20BNO2 and a molecular weight of 257.14 g/mol. Its IUPAC name is (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile
PubChem CID101455172
Molecular FormulaC15H20BNO2
Molecular Weight257.14 g/mol
Exact Mass257.16
IUPAC Name(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile
SMILESCC1(C)OB([C@@H](CC#N)c2ccccc2)OC1(C)C
InChIInChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13(10-11-17)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3/t13-/m0/s1
InChIKeyBBWKWZHNONSMMB-ZDUSSCGKSA-N
XLogP3.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139254233
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
dimethyl-phenyl-[3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]silane
CID 132573976
4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
CID 162398084
(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-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
CID 171191335
4,4,5,5-tetramethyl-2-[(2R,3R)-3-phenylpent-4-en-2-yl]-1,3,2-dioxaborolane
CID 177451955

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile?
The IUPAC name of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile (CID 101455172) is (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile.
What is the SMILES notation for (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile?
The canonical SMILES for (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile is CC1(C)OB([C@@H](CC#N)c2ccccc2)OC1(C)C.
What is the InChIKey of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile?
The InChIKey is BBWKWZHNONSMMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13(10-11-17)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile?
(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile has a molecular weight of 257.14 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile is sourced from PubChem (CID 101455172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).