CID 89411158

C14H21B2N3O5 — CID 89411158

IUPAC—
SMILES[B][C@H]1CC(OC)[C@@H](c2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C14H21B2N3O5/c1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14/h5,9-14H,3-4,6-7H2,1-2H3/t9?,10?,11-,12-,13-,14-/m1/s1
InChIKeyXATNDUCDSYAQON-LWENGXMVSA-N
MW332.96 g/mol
LogP-0.48
Rot. Bonds7

About CID 89411158

CID 89411158 (PubChem CID 89411158) has the molecular formula C14H21B2N3O5 and a molecular weight of 332.96 g/mol.

Molecular Properties

Compound NameCID 89411158
PubChem CID89411158
Molecular FormulaC14H21B2N3O5
Molecular Weight332.96 g/mol
Exact Mass333.17
IUPAC Name—
SMILES[B][C@H]1CC(OC)[C@@H](c2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C14H21B2N3O5/c1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14/h5,9-14H,3-4,6-7H2,1-2H3/t9?,10?,11-,12-,13-,14-/m1/s1
InChIKeyXATNDUCDSYAQON-LWENGXMVSA-N
XLogP-0.48
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.96
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89411158?
The IUPAC name of CID 89411158 (CID 89411158) is not available.
What is the SMILES notation for CID 89411158?
The canonical SMILES for CID 89411158 is [B][C@H]1CC(OC)[C@@H](c2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.
What is the InChIKey of CID 89411158?
The InChIKey is XATNDUCDSYAQON-LWENGXMVSA-N. The full InChI is InChI=1S/C14H21B2N3O5/c1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14/h5,9-14H,3-4,6-7H2,1-2H3/t9?,10?,11-,12-,13-,14-/m1/s1.
What are the key properties of CID 89411158?
CID 89411158 has a molecular weight of 332.96 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89411158 is sourced from PubChem (CID 89411158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).