(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile

C21H35BClNO2 — CID 135082572

IUPAC(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
SMILESCC(C#N)C[C@@H](C)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C21H35BClNO2/c1-15(14-24)13-16(2)21(23)22-25-19(17-9-5-3-6-10-17)20(26-22)18-11-7-4-8-12-18/h15-21H,3-13H2,1-2H3/t15?,16-,19-,20-,21-/m1/s1
InChIKeyIMCDQILHSGKQNC-ITKDDASESA-N
MW379.78 g/mol
LogP5.75
Rot. Bonds6

About (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile

(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile (PubChem CID 135082572) has the molecular formula C21H35BClNO2 and a molecular weight of 379.78 g/mol. Its IUPAC name is (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
PubChem CID135082572
Molecular FormulaC21H35BClNO2
Molecular Weight379.78 g/mol
Exact Mass379.24
IUPAC Name(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
SMILESCC(C#N)C[C@@H](C)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C21H35BClNO2/c1-15(14-24)13-16(2)21(23)22-25-19(17-9-5-3-6-10-17)20(26-22)18-11-7-4-8-12-18/h15-21H,3-13H2,1-2H3/t15?,16-,19-,20-,21-/m1/s1
InChIKeyIMCDQILHSGKQNC-ITKDDASESA-N
XLogP5.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.78
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile
CID 134903516
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 135048264
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
CID 135048265
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 135048343
(4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
CID 135048344
(4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile
CID 135048452
(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile
CID 135082464
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
CID 135082466
(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile
CID 135082467
(5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 11049478
3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylbutanenitrile
CID 12099466
(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 73058008

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile?
The IUPAC name of (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile (CID 135082572) is (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile.
What is the SMILES notation for (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile?
The canonical SMILES for (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile is CC(C#N)C[C@@H](C)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile?
The InChIKey is IMCDQILHSGKQNC-ITKDDASESA-N. The full InChI is InChI=1S/C21H35BClNO2/c1-15(14-24)13-16(2)21(23)22-25-19(17-9-5-3-6-10-17)20(26-22)18-11-7-4-8-12-18/h15-21H,3-13H2,1-2H3/t15?,16-,19-,20-,21-/m1/s1.
What are the key properties of (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile?
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile has a molecular weight of 379.78 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile is sourced from PubChem (CID 135082572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).