[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine

C24H30B2Br2N2O6 — CID 158433751

IUPAC[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
SMILESCC1(C)COc2ccc(Br)c3c2B(OC3CN)O1.CC1(C)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1
InChIInChI=1S/2C12H15BBrNO3/c2*1-12(2)6-16-8-4-3-7(14)10-9(5-15)17-13(18-12)11(8)10/h2*3-4,9H,5-6,15H2,1-2H3/t9-;/m1./s1
InChIKeyHBZAZCDZZLVBNL-SBSPUUFOSA-N
MW623.94 g/mol
LogP2.72
Rot. Bonds2

About [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine

[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine (PubChem CID 158433751) has the molecular formula C24H30B2Br2N2O6 and a molecular weight of 623.94 g/mol. Its IUPAC name is [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine.

Molecular Properties

Compound Name[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
PubChem CID158433751
Molecular FormulaC24H30B2Br2N2O6
Molecular Weight623.94 g/mol
Exact Mass622.07
IUPAC Name[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
SMILESCC1(C)COc2ccc(Br)c3c2B(OC3CN)O1.CC1(C)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1
InChIInChI=1S/2C12H15BBrNO3/c2*1-12(2)6-16-8-4-3-7(14)10-9(5-15)17-13(18-12)11(8)10/h2*3-4,9H,5-6,15H2,1-2H3/t9-;/m1./s1
InChIKeyHBZAZCDZZLVBNL-SBSPUUFOSA-N
XLogP2.72
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.94
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
The IUPAC name of [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine (CID 158433751) is [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine.
What is the SMILES notation for [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
The canonical SMILES for [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine is CC1(C)COc2ccc(Br)c3c2B(OC3CN)O1.CC1(C)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1.
What is the InChIKey of [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
The InChIKey is HBZAZCDZZLVBNL-SBSPUUFOSA-N. The full InChI is InChI=1S/2C12H15BBrNO3/c2*1-12(2)6-16-8-4-3-7(14)10-9(5-15)17-13(18-12)11(8)10/h2*3-4,9H,5-6,15H2,1-2H3/t9-;/m1./s1.
What are the key properties of [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine has a molecular weight of 623.94 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine is sourced from PubChem (CID 158433751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).