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

C19H31BClNO2 — CID 135082467

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

(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile (PubChem CID 135082467) has the molecular formula C19H31BClNO2 and a molecular weight of 351.73 g/mol. Its IUPAC name is (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile.

Molecular Properties

• Compound Name: (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile
• PubChem CID: 135082467
• Molecular Formula: C19H31BClNO2
• Molecular Weight: 351.73 g/mol
• Exact Mass: 351.21
• IUPAC Name: (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile
• SMILES: CC(C#N)C[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C19H31BClNO2/c1-14(13-22)12-17(21)20-23-18(15-8-4-2-5-9-15)19(24-20)16-10-6-3-7-11-16/h14-19H,2-12H2,1H3/t14?,17-,18-,19-/m1/s1
• InChIKey: BWJJPDXXUYMHGQ-LEWXTWDNSA-N
• XLogP: 5.12
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.73
LogP ≤ 5	5.12
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)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile?

The IUPAC name of (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile (CID 135082467) is (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile.

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

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

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

The InChIKey is BWJJPDXXUYMHGQ-LEWXTWDNSA-N. The full InChI is InChI=1S/C19H31BClNO2/c1-14(13-22)12-17(21)20-23-18(15-8-4-2-5-9-15)19(24-20)16-10-6-3-7-11-16/h14-19H,2-12H2,1H3/t14?,17-,18-,19-/m1/s1.

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

(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile has a molecular weight of 351.73 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile is sourced from PubChem (CID 135082467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).