(5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile

C27H49BClNO3Si — CID 11049478

About (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile

(5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile (PubChem CID 11049478) has the molecular formula C27H49BClNO3Si and a molecular weight of 510.04 g/mol. Its IUPAC name is (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile.

Molecular Properties

• Compound Name: (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
• PubChem CID: 11049478
• Molecular Formula: C27H49BClNO3Si
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.33
• IUPAC Name: (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
• SMILES: CC(C)(C)[Si](C)(C)OCCC(C#N)CC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C27H49BClNO3Si/c1-27(2,3)34(4,5)31-19-18-21(20-30)16-17-24(29)28-32-25(22-12-8-6-9-13-22)26(33-28)23-14-10-7-11-15-23/h21-26H,6-19H2,1-5H3/t21?,24-,25-,26-/m1/s1
• InChIKey: MKQSROVPOZIRCT-ZSZFIPSZSA-N
• XLogP: 7.90
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?

The IUPAC name of (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) is (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile.

What is the SMILES notation for (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?

The canonical SMILES for (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile is CC(C)(C)[Si](C)(C)OCCC(C#N)CC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.

What is the InChIKey of (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?

The InChIKey is MKQSROVPOZIRCT-ZSZFIPSZSA-N. The full InChI is InChI=1S/C27H49BClNO3Si/c1-27(2,3)34(4,5)31-19-18-21(20-30)16-17-24(29)28-32-25(22-12-8-6-9-13-22)26(33-28)23-14-10-7-11-15-23/h21-26H,6-19H2,1-5H3/t21?,24-,25-,26-/m1/s1.

What are the key properties of (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?

(5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile has a molecular weight of 510.04 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile is sourced from PubChem (CID 11049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).