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

C20H33BClNO2 — CID 135048344

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

(4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile (PubChem CID 135048344) has the molecular formula C20H33BClNO2 and a molecular weight of 365.75 g/mol. Its IUPAC name is (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile.

Molecular Properties

• Compound Name: (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
• PubChem CID: 135048344
• Molecular Formula: C20H33BClNO2
• Molecular Weight: 365.75 g/mol
• Exact Mass: 365.23
• IUPAC Name: (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
• SMILES: C[C@@H](CCC#N)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C20H33BClNO2/c1-15(9-8-14-23)20(22)21-24-18(16-10-4-2-5-11-16)19(25-21)17-12-6-3-7-13-17/h15-20H,2-13H2,1H3/t15-,18+,19+,20+/m0/s1
• InChIKey: DNBZKOPVSVQVNL-YGWPLHOASA-N
• XLogP: 5.51
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile?

The IUPAC name of (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile (CID 135048344) is (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile.

What is the SMILES notation for (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile?

The canonical SMILES for (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile is C[C@@H](CCC#N)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.

What is the InChIKey of (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile?

The InChIKey is DNBZKOPVSVQVNL-YGWPLHOASA-N. The full InChI is InChI=1S/C20H33BClNO2/c1-15(9-8-14-23)20(22)21-24-18(16-10-4-2-5-11-16)19(25-21)17-12-6-3-7-13-17/h15-20H,2-13H2,1H3/t15-,18+,19+,20+/m0/s1.

What are the key properties of (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile?

(4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-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 (4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile is sourced from PubChem (CID 135048344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).