tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

C29H50BNO4Si2 — CID 70827713

About tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 70827713) has the molecular formula C29H50BNO4Si2 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• PubChem CID: 70827713
• Molecular Formula: C29H50BNO4Si2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.34
• IUPAC Name: tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1cccc(C[C@@H](B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)N([Si](C)(C)C)[Si](C)(C)C)c1
• InChI: InChI=1S/C29H50BNO4Si2/c1-27(2,3)33-26(32)21-15-13-14-20(16-21)17-25(31(36(7,8)9)37(10,11)12)30-34-24-19-22-18-23(28(22,4)5)29(24,6)35-30/h13-16,22-25H,17-19H2,1-12H3/t22-,23-,24?,25-,29-/m0/s1
• InChIKey: FRYLKNNWFZBXRT-XJDQXHATSA-N
• XLogP: 6.79
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The IUPAC name of tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 70827713) is tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The canonical SMILES for tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is CC(C)(C)OC(=O)c1cccc(C[C@@H](B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)N([Si](C)(C)C)[Si](C)(C)C)c1.

What is the InChIKey of tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The InChIKey is FRYLKNNWFZBXRT-XJDQXHATSA-N. The full InChI is InChI=1S/C29H50BNO4Si2/c1-27(2,3)33-26(32)21-15-13-14-20(16-21)17-25(31(36(7,8)9)37(10,11)12)30-34-24-19-22-18-23(28(22,4)5)29(24,6)35-30/h13-16,22-25H,17-19H2,1-12H3/t22-,23-,24?,25-,29-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 543.71 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 70827713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).