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

C21H44BNO2Si2 — CID 140553364

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

(1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine (PubChem CID 140553364) has the molecular formula C21H44BNO2Si2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine.

Molecular Properties

• Compound Name: (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine
• PubChem CID: 140553364
• Molecular Formula: C21H44BNO2Si2
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.30
• IUPAC Name: (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine
• SMILES: CC(C)C[C@@H](B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)N([Si](C)(C)C)[Si](C)(C)C
• InChI: InChI=1S/C21H44BNO2Si2/c1-15(2)12-19(23(26(6,7)8)27(9,10)11)22-24-18-14-16-13-17(20(16,3)4)21(18,5)25-22/h15-19H,12-14H2,1-11H3/t16?,17-,18+,19-,21-/m0/s1
• InChIKey: SJQWJOQKWFQPGE-SMVGOTRKSA-N
• XLogP: 5.64
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	5.64
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)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine?

The IUPAC name of (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine (CID 140553364) is (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine.

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

The canonical SMILES for (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine is CC(C)C[C@@H](B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)N([Si](C)(C)C)[Si](C)(C)C.

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

The InChIKey is SJQWJOQKWFQPGE-SMVGOTRKSA-N. The full InChI is InChI=1S/C21H44BNO2Si2/c1-15(2)12-19(23(26(6,7)8)27(9,10)11)22-24-18-14-16-13-17(20(16,3)4)21(18,5)25-22/h15-19H,12-14H2,1-11H3/t16?,17-,18+,19-,21-/m0/s1.

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

(1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine has a molecular weight of 409.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine is sourced from PubChem (CID 140553364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).