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

C20H33BClNO2 — CID 135048265

IUPAC(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
SMILESCC(C#N)CC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H33BClNO2/c1-15(14-23)12-13-18(22)21-24-19(16-8-4-2-5-9-16)20(25-21)17-10-6-3-7-11-17/h15-20H,2-13H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyBROMTKBUSJINEL-NKSDPYKRSA-N
MW365.75 g/mol
LogP5.51
Rot. Bonds6

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

(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile (PubChem CID 135048265) has the molecular formula C20H33BClNO2 and a molecular weight of 365.75 g/mol. Its IUPAC name is (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile.

Molecular Properties

Compound Name(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
PubChem CID135048265
Molecular FormulaC20H33BClNO2
Molecular Weight365.75 g/mol
Exact Mass365.23
IUPAC Name(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
SMILESCC(C#N)CC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H33BClNO2/c1-15(14-23)12-13-18(22)21-24-19(16-8-4-2-5-9-16)20(25-21)17-10-6-3-7-11-17/h15-20H,2-13H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyBROMTKBUSJINEL-NKSDPYKRSA-N
XLogP5.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.75
LogP ≤ 55.51
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'}

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

(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
(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
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
CID 135082572
(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 (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile?
The IUPAC name of (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile (CID 135048265) is (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile.
What is the SMILES notation for (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile?
The canonical SMILES for (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile is CC(C#N)CC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile?
The InChIKey is BROMTKBUSJINEL-NKSDPYKRSA-N. The full InChI is InChI=1S/C20H33BClNO2/c1-15(14-23)12-13-18(22)21-24-19(16-8-4-2-5-9-16)20(25-21)17-10-6-3-7-11-17/h15-20H,2-13H2,1H3/t15?,18-,19-,20-/m1/s1.
What are the key properties of (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile?
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile has a molecular weight of 365.75 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile is sourced from PubChem (CID 135048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).