(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile

C26H46BBrN4O3Si — CID 10603343

IUPAC(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@@H](CC#N)[C@H](Br)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C26H46BBrN4O3Si/c1-26(2,3)36(4,5)33-18-22(31-32-30)21(16-17-29)25(28)27-34-23(19-12-8-6-9-13-19)24(35-27)20-14-10-7-11-15-20/h19-25H,6-16,18H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyVTDFYPLSEMKLTN-VAFBSOEGSA-N
MW581.48 g/mol
LogP7.95
Rot. Bonds10

About (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile

(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile (PubChem CID 10603343) has the molecular formula C26H46BBrN4O3Si and a molecular weight of 581.48 g/mol. Its IUPAC name is (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile.

Molecular Properties

Compound Name(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile
PubChem CID10603343
Molecular FormulaC26H46BBrN4O3Si
Molecular Weight581.48 g/mol
Exact Mass580.26
IUPAC Name(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@@H](CC#N)[C@H](Br)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C26H46BBrN4O3Si/c1-26(2,3)36(4,5)33-18-22(31-32-30)21(16-17-29)25(28)27-34-23(19-12-8-6-9-13-19)24(35-27)20-14-10-7-11-15-20/h19-25H,6-16,18H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyVTDFYPLSEMKLTN-VAFBSOEGSA-N
XLogP7.95
TPSA100.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.48
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 10576955
[(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane
CID 10602231

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile?
The IUPAC name of (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile (CID 10603343) is (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile.
What is the SMILES notation for (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile?
The canonical SMILES for (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile is CC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@@H](CC#N)[C@H](Br)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile?
The InChIKey is VTDFYPLSEMKLTN-VAFBSOEGSA-N. The full InChI is InChI=1S/C26H46BBrN4O3Si/c1-26(2,3)36(4,5)33-18-22(31-32-30)21(16-17-29)25(28)27-34-23(19-12-8-6-9-13-19)24(35-27)20-14-10-7-11-15-20/h19-25H,6-16,18H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile?
(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile has a molecular weight of 581.48 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile is sourced from PubChem (CID 10603343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).