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

C25H44BNO3Si — CID 134903384

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

(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile (PubChem CID 134903384) has the molecular formula C25H44BNO3Si and a molecular weight of 445.53 g/mol. Its IUPAC name is (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
• PubChem CID: 134903384
• Molecular Formula: C25H44BNO3Si
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.32
• IUPAC Name: (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C25H44BNO3Si/c1-25(2,3)31(4,5)30-21-16-20(17-27)22(21)26-28-23(18-12-8-6-9-13-18)24(29-26)19-14-10-7-11-15-19/h18-24H,6-16H2,1-5H3/t20-,21-,22-,23+,24+/m0/s1
• InChIKey: CMIPNHXMJHQGBT-ZROJVYTPSA-N
• XLogP: 6.72
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	6.72
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 (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile?

The IUPAC name of (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile (CID 134903384) is (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile.

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

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

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

The InChIKey is CMIPNHXMJHQGBT-ZROJVYTPSA-N. The full InChI is InChI=1S/C25H44BNO3Si/c1-25(2,3)31(4,5)30-21-16-20(17-27)22(21)26-28-23(18-12-8-6-9-13-18)24(29-26)19-14-10-7-11-15-19/h18-24H,6-16H2,1-5H3/t20-,21-,22-,23+,24+/m0/s1.

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

(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 134903384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).