(1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine

C25H44BNO2Si2 — CID 140861703

About (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine

(1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine (PubChem CID 140861703) has the molecular formula C25H44BNO2Si2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine.

Molecular Properties

• Compound Name: (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine
• PubChem CID: 140861703
• Molecular Formula: C25H44BNO2Si2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.30
• IUPAC Name: (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine
• SMILES: Cc1ccc(C[C@@H](B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)N([Si](C)(C)C)[Si](C)(C)C)cc1
• InChI: InChI=1S/C25H44BNO2Si2/c1-18-11-13-19(14-12-18)15-23(27(30(5,6)7)31(8,9)10)26-28-22-17-20-16-21(24(20,2)3)25(22,4)29-26/h11-14,20-23H,15-17H2,1-10H3/t20?,21?,22-,23+,25+/m1/s1
• InChIKey: FOQXKTPKGVTWOL-OSBIAPMOSA-N
• XLogP: 6.15
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine?

The IUPAC name of (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine (CID 140861703) is (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine.

What is the SMILES notation for (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine?

The canonical SMILES for (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine is Cc1ccc(C[C@@H](B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)N([Si](C)(C)C)[Si](C)(C)C)cc1.

What is the InChIKey of (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine?

The InChIKey is FOQXKTPKGVTWOL-OSBIAPMOSA-N. The full InChI is InChI=1S/C25H44BNO2Si2/c1-18-11-13-19(14-12-18)15-23(27(30(5,6)7)31(8,9)10)26-28-22-17-20-16-21(24(20,2)3)25(22,4)29-26/h11-14,20-23H,15-17H2,1-10H3/t20?,21?,22-,23+,25+/m1/s1.

What are the key properties of (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine?

(1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine has a molecular weight of 457.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine is sourced from PubChem (CID 140861703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).