[5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid

C11H16BN3O2 — CID 68917929

IUPAC[5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid
SMILESCN1C[C@@H]2CN(c3cncc(B(O)O)c3)C[C@H]21
InChIInChI=1S/C11H16BN3O2/c1-14-5-8-6-15(7-11(8)14)10-2-9(12(16)17)3-13-4-10/h2-4,8,11,16-17H,5-7H2,1H3/t8-,11-/m1/s1
InChIKeySSPWSYRTHFPGMW-LDYMZIIASA-N
MW233.08 g/mol
LogP-1.49
Rot. Bonds2

About [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid

[5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid (PubChem CID 68917929) has the molecular formula C11H16BN3O2 and a molecular weight of 233.08 g/mol. Its IUPAC name is [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid
PubChem CID68917929
Molecular FormulaC11H16BN3O2
Molecular Weight233.08 g/mol
Exact Mass233.13
IUPAC Name[5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid
SMILESCN1C[C@@H]2CN(c3cncc(B(O)O)c3)C[C@H]21
InChIInChI=1S/C11H16BN3O2/c1-14-5-8-6-15(7-11(8)14)10-2-9(12(16)17)3-13-4-10/h2-4,8,11,16-17H,5-7H2,1H3/t8-,11-/m1/s1
InChIKeySSPWSYRTHFPGMW-LDYMZIIASA-N
XLogP-1.49
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-[5-(1H-imidazol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 158843118
5-[5-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68917956
4-[5-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 42610313
2,7-bis[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]fluoren-9-one
CID 67164232
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid
CID 144952709
3-(5-methoxy-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 143976869
(1S,5R)-3-(5-fluoro-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 142422963
2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]fluoren-9-one
CID 67163039
N-methyl-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridin-3-amine
CID 104535461
(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 25157633
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridin-3-ol;hydrochloride
CID 56663664
[5-[(4-methylmorpholin-2-yl)methoxy]-3-pyridinyl]boronic acid
CID 79182686

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid (CID 68917929) is [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid is CN1C[C@@H]2CN(c3cncc(B(O)O)c3)C[C@H]21.
What is the InChIKey of [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid?
The InChIKey is SSPWSYRTHFPGMW-LDYMZIIASA-N. The full InChI is InChI=1S/C11H16BN3O2/c1-14-5-8-6-15(7-11(8)14)10-2-9(12(16)17)3-13-4-10/h2-4,8,11,16-17H,5-7H2,1H3/t8-,11-/m1/s1.
What are the key properties of [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid?
[5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid has a molecular weight of 233.08 g/mol, XLogP of -1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 68917929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).