[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane

C22H42BN3O3Si — CID 10788998

IUPAC[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C22H42BN3O3Si/c1-22(2,3)30(4,5)27-16-19(25-26-24)23-28-20(17-12-8-6-9-13-17)21(29-23)18-14-10-7-11-15-18/h17-21H,6-16H2,1-5H3/t19-,20+,21+/m1/s1
InChIKeyKGHIILKLLDCXPT-HKBOAZHASA-N
MW435.49 g/mol
LogP6.66
Rot. Bonds7

About [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane

[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane (PubChem CID 10788998) has the molecular formula C22H42BN3O3Si and a molecular weight of 435.49 g/mol. Its IUPAC name is [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
PubChem CID10788998
Molecular FormulaC22H42BN3O3Si
Molecular Weight435.49 g/mol
Exact Mass435.31
IUPAC Name[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C22H42BN3O3Si/c1-22(2,3)30(4,5)27-16-19(25-26-24)23-28-20(17-12-8-6-9-13-17)21(29-23)18-14-10-7-11-15-18/h17-21H,6-16H2,1-5H3/t19-,20+,21+/m1/s1
InChIKeyKGHIILKLLDCXPT-HKBOAZHASA-N
XLogP6.66
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methoxy]-dimethylsilane
CID 10499995
(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
(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 102243652

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane (CID 10788998) is [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane?
The InChIKey is KGHIILKLLDCXPT-HKBOAZHASA-N. The full InChI is InChI=1S/C22H42BN3O3Si/c1-22(2,3)30(4,5)27-16-19(25-26-24)23-28-20(17-12-8-6-9-13-17)21(29-23)18-14-10-7-11-15-18/h17-21H,6-16H2,1-5H3/t19-,20+,21+/m1/s1.
What are the key properties of [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane?
[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane has a molecular weight of 435.49 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10788998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).