CID 89410966

C13H19B2N3O4 — CID 89410966

IUPAC—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](c2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C13H19B2N3O4/c1-19-6-10-8(3-11(14)21-10)18-5-7(16-17-18)13-9(20-2)4-12(15)22-13/h5,8-13H,3-4,6H2,1-2H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyPTZZFKVEQPWGGU-PCEBWVJKSA-N
MW302.94 g/mol
LogP-0.28
Rot. Bonds5

About CID 89410966

CID 89410966 (PubChem CID 89410966) has the molecular formula C13H19B2N3O4 and a molecular weight of 302.94 g/mol.

Molecular Properties

Compound NameCID 89410966
PubChem CID89410966
Molecular FormulaC13H19B2N3O4
Molecular Weight302.94 g/mol
Exact Mass303.16
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](c2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C13H19B2N3O4/c1-19-6-10-8(3-11(14)21-10)18-5-7(16-17-18)13-9(20-2)4-12(15)22-13/h5,8-13H,3-4,6H2,1-2H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyPTZZFKVEQPWGGU-PCEBWVJKSA-N
XLogP-0.28
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.94
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole
CID 11886659
[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol
CID 134836193
4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
CID 59094543
5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
CID 70023225
1,4-Bis(oxolan-2-yl)triazole
CID 70481799
CID 89410916
CID 89410916
CID 89410917
CID 89410917
CID 89410918
CID 89410918
CID 89410920
CID 89410920
CID 89410923
CID 89410923
CID 89410929
CID 89410929
CID 89410930
CID 89410930

Frequently Asked Questions

What is the IUPAC name of CID 89410966?
The IUPAC name of CID 89410966 (CID 89410966) is not available.
What is the SMILES notation for CID 89410966?
The canonical SMILES for CID 89410966 is [B][C@H]1C[C@@H](OC)[C@@H](c2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.
What is the InChIKey of CID 89410966?
The InChIKey is PTZZFKVEQPWGGU-PCEBWVJKSA-N. The full InChI is InChI=1S/C13H19B2N3O4/c1-19-6-10-8(3-11(14)21-10)18-5-7(16-17-18)13-9(20-2)4-12(15)22-13/h5,8-13H,3-4,6H2,1-2H3/t8-,9-,10-,11-,12-,13-/m1/s1.
What are the key properties of CID 89410966?
CID 89410966 has a molecular weight of 302.94 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410966 is sourced from PubChem (CID 89410966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).