[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C9H18BFN2O — CID 167368971

IUPAC[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCN[C@H]1CC2CCC([C@H]1F)N2B(C)O
InChIInChI=1S/C9H18BFN2O/c1-10(14)13-6-3-4-8(13)9(11)7(5-6)12-2/h6-9,12,14H,3-5H2,1-2H3/t6?,7-,8?,9-/m0/s1
InChIKeyZJILJHOXTMFLNP-QKZHKQSRSA-N
MW200.07 g/mol
LogP0.26
Rot. Bonds2

About [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 167368971) has the molecular formula C9H18BFN2O and a molecular weight of 200.07 g/mol. Its IUPAC name is [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID167368971
Molecular FormulaC9H18BFN2O
Molecular Weight200.07 g/mol
Exact Mass200.15
IUPAC Name[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCN[C@H]1CC2CCC([C@H]1F)N2B(C)O
InChIInChI=1S/C9H18BFN2O/c1-10(14)13-6-3-4-8(13)9(11)7(5-6)12-2/h6-9,12,14H,3-5H2,1-2H3/t6?,7-,8?,9-/m0/s1
InChIKeyZJILJHOXTMFLNP-QKZHKQSRSA-N
XLogP0.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090804
[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368996
2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047508
7-ethyl-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine
CID 171831735
(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 59074761
[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090810
[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
CID 167370040
[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 167369066
tert-butyl (2R,3R)-3-(cyclopropylamino)-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166580762
8-[[2-(methylamino)cyclopentyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63769279
trans-(1R,2R)-2-fluoro-N-methylcyclopropan-1-amine;hydrochloride
CID 170902725
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 167368971) is [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is CN[C@H]1CC2CCC([C@H]1F)N2B(C)O.
What is the InChIKey of [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is ZJILJHOXTMFLNP-QKZHKQSRSA-N. The full InChI is InChI=1S/C9H18BFN2O/c1-10(14)13-6-3-4-8(13)9(11)7(5-6)12-2/h6-9,12,14H,3-5H2,1-2H3/t6?,7-,8?,9-/m0/s1.
What are the key properties of [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 200.07 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 167368971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).