(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine

C20H41BBrNO2Si2 — CID 10480015

IUPAC(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CCCBr)N([Si](C)(C)C)[Si](C)(C)C)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C20H41BBrNO2Si2/c1-19(2)15-13-16(19)20(3)17(14-15)24-21(25-20)18(11-10-12-22)23(26(4,5)6)27(7,8)9/h15-18H,10-14H2,1-9H3/t15-,16-,17+,18-,20-/m0/s1
InChIKeyFLKWOCSIXWRHAF-JNIAIEOXSA-N
MW474.44 g/mol
LogP5.77
Rot. Bonds7

About (1R)-4-bromo-1-[(1S,2S,6R,8S)-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)-4-bromo-1-[(1S,2S,6R,8S)-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 10480015) has the molecular formula C20H41BBrNO2Si2 and a molecular weight of 474.44 g/mol. Its IUPAC name is (1R)-4-bromo-1-[(1S,2S,6R,8S)-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)-4-bromo-1-[(1S,2S,6R,8S)-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 CID10480015
Molecular FormulaC20H41BBrNO2Si2
Molecular Weight474.44 g/mol
Exact Mass473.20
IUPAC Name(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CCCBr)N([Si](C)(C)C)[Si](C)(C)C)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C20H41BBrNO2Si2/c1-19(2)15-13-16(19)20(3)17(14-15)24-21(25-20)18(11-10-12-22)23(26(4,5)6)27(7,8)9/h15-18H,10-14H2,1-9H3/t15-,16-,17+,18-,20-/m0/s1
InChIKeyFLKWOCSIXWRHAF-JNIAIEOXSA-N
XLogP5.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine with MolForge

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Related Compounds

(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
(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
5-bromo-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 170836305
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine
CID 162166520
1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine
CID 20700923
4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 70266279
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol
CID 70267328
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2,2-dideuterio-3-methylbutyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426248

Frequently Asked Questions

What is the IUPAC name of (1R)-4-bromo-1-[(1S,2S,6R,8S)-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)-4-bromo-1-[(1S,2S,6R,8S)-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 10480015) is (1R)-4-bromo-1-[(1S,2S,6R,8S)-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)-4-bromo-1-[(1S,2S,6R,8S)-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)-4-bromo-1-[(1S,2S,6R,8S)-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 CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCBr)N([Si](C)(C)C)[Si](C)(C)C)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1R)-4-bromo-1-[(1S,2S,6R,8S)-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 FLKWOCSIXWRHAF-JNIAIEOXSA-N. The full InChI is InChI=1S/C20H41BBrNO2Si2/c1-19(2)15-13-16(19)20(3)17(14-15)24-21(25-20)18(11-10-12-22)23(26(4,5)6)27(7,8)9/h15-18H,10-14H2,1-9H3/t15-,16-,17+,18-,20-/m0/s1.
What are the key properties of (1R)-4-bromo-1-[(1S,2S,6R,8S)-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)-4-bromo-1-[(1S,2S,6R,8S)-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 474.44 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-bromo-1-[(1S,2S,6R,8S)-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 10480015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).