(3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one

C7H14BN2O3- — CID 10035330

IUPAC(3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one
SMILESC[C@@H]1N[B-](O)(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C7H14BN2O3/c1-5-7(11)10-4-2-3-6(10)8(12,13)9-5/h5-6,9,12-13H,2-4H2,1H3/q-1/t5-,6-/m0/s1
InChIKeyXLWADBHTAZRIBM-WDSKDSINSA-N
MW185.01 g/mol
LogP-1.57
Rot. Bonds

About (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one

(3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one (PubChem CID 10035330) has the molecular formula C7H14BN2O3- and a molecular weight of 185.01 g/mol. Its IUPAC name is (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one.

Molecular Properties

Compound Name(3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one
PubChem CID10035330
Molecular FormulaC7H14BN2O3-
Molecular Weight185.01 g/mol
Exact Mass185.11
IUPAC Name(3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one
SMILESC[C@@H]1N[B-](O)(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C7H14BN2O3/c1-5-7(11)10-4-2-3-6(10)8(12,13)9-5/h5-6,9,12-13H,2-4H2,1H3/q-1/t5-,6-/m0/s1
InChIKeyXLWADBHTAZRIBM-WDSKDSINSA-N
XLogP-1.57
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.01
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one?
The IUPAC name of (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one (CID 10035330) is (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one.
What is the SMILES notation for (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one?
The canonical SMILES for (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one is C[C@@H]1N[B-](O)(O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one?
The InChIKey is XLWADBHTAZRIBM-WDSKDSINSA-N. The full InChI is InChI=1S/C7H14BN2O3/c1-5-7(11)10-4-2-3-6(10)8(12,13)9-5/h5-6,9,12-13H,2-4H2,1H3/q-1/t5-,6-/m0/s1.
What are the key properties of (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one?
(3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one has a molecular weight of 185.01 g/mol, XLogP of -1.57, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-5,5-dihydroxy-3-methyl-1,4-diaza-5-boranuidabicyclo[4.3.0]nonan-2-one is sourced from PubChem (CID 10035330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).