(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane

C17H30BN3O2 — CID 102243652

IUPAC(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILES[N-]=[N+]=NCCCB1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C17H30BN3O2/c19-21-20-13-7-12-18-22-16(14-8-3-1-4-9-14)17(23-18)15-10-5-2-6-11-15/h14-17H,1-13H2/t16-,17-/m1/s1
InChIKeyZZPPHMWKQVPCMB-IAGOWNOFSA-N
MW319.26 g/mol
LogP5.12
Rot. Bonds6

About (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane

(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 102243652) has the molecular formula C17H30BN3O2 and a molecular weight of 319.26 g/mol. Its IUPAC name is (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID102243652
Molecular FormulaC17H30BN3O2
Molecular Weight319.26 g/mol
Exact Mass319.24
IUPAC Name(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILES[N-]=[N+]=NCCCB1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C17H30BN3O2/c19-21-20-13-7-12-18-22-16(14-8-3-1-4-9-14)17(23-18)15-10-5-2-6-11-15/h14-17H,1-13H2/t16-,17-/m1/s1
InChIKeyZZPPHMWKQVPCMB-IAGOWNOFSA-N
XLogP5.12
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.26
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 10788998
(4R,5R)-2-(azidomethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 102409758

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 102243652) is (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane is [N-]=[N+]=NCCCB1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is ZZPPHMWKQVPCMB-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H30BN3O2/c19-21-20-13-7-12-18-22-16(14-8-3-1-4-9-14)17(23-18)15-10-5-2-6-11-15/h14-17H,1-13H2/t16-,17-/m1/s1.
What are the key properties of (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
(4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane has a molecular weight of 319.26 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(3-azidopropyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102243652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).