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

C27H48BNO3Si — CID 11027137

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

cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile (PubChem CID 11027137) has the molecular formula C27H48BNO3Si and a molecular weight of 473.58 g/mol. Its IUPAC name is cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
• PubChem CID: 11027137
• Molecular Formula: C27H48BNO3Si
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.35
• IUPAC Name: cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@@]1(C#N)CC[C@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C27H48BNO3Si/c1-26(2,3)33(4,5)30-19-18-27(20-29)17-16-23(27)28-31-24(21-12-8-6-9-13-21)25(32-28)22-14-10-7-11-15-22/h21-25H,6-19H2,1-5H3/t23-,24-,25-,27-/m1/s1
• InChIKey: DMNDISPBMVJXNW-DLGLWYJGSA-N
• XLogP: 7.51
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile?

The IUPAC name of cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile (CID 11027137) is cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile.

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

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

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

The InChIKey is DMNDISPBMVJXNW-DLGLWYJGSA-N. The full InChI is InChI=1S/C27H48BNO3Si/c1-26(2,3)33(4,5)30-19-18-27(20-29)17-16-23(27)28-31-24(21-12-8-6-9-13-21)25(32-28)22-14-10-7-11-15-22/h21-25H,6-19H2,1-5H3/t23-,24-,25-,27-/m1/s1.

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

cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile has a molecular weight of 473.58 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 11027137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).