[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C16H24BFN2O — CID 167368996

IUPAC[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1C2CCC1[C@H](F)[C@H](N(C)Cc1ccccc1)C2
InChIInChI=1S/C16H24BFN2O/c1-17(21)20-13-8-9-14(20)16(18)15(10-13)19(2)11-12-6-4-3-5-7-12/h3-7,13-16,21H,8-11H2,1-2H3/t13?,14?,15-,16+/m1/s1
InChIKeyKMGNGYAIWSTCGM-FJBKBRRZSA-N
MW290.19 g/mol
LogP2.17
Rot. Bonds4

About [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 167368996) has the molecular formula C16H24BFN2O and a molecular weight of 290.19 g/mol. Its IUPAC name is [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID167368996
Molecular FormulaC16H24BFN2O
Molecular Weight290.19 g/mol
Exact Mass290.20
IUPAC Name[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1C2CCC1[C@H](F)[C@H](N(C)Cc1ccccc1)C2
InChIInChI=1S/C16H24BFN2O/c1-17(21)20-13-8-9-14(20)16(18)15(10-13)19(2)11-12-6-4-3-5-7-12/h3-7,13-16,21H,8-11H2,1-2H3/t13?,14?,15-,16+/m1/s1
InChIKeyKMGNGYAIWSTCGM-FJBKBRRZSA-N
XLogP2.17
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-N-(2-methylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 131655507
[(2R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-methylfuran-3-yl)methanone
CID 131646929
[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368971
(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine
CID 171454107
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468
(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129379681
1-N-benzyl-1-N,2-N-dimethyl-2-N-propan-2-ylcyclohexane-1,2-diamine
CID 170668939
(1R,3S,5S)-8-benzyl-3-fluoro-8-azabicyclo[3.2.1]octan-2-ol
CID 178126007
N-benzyl-N-methyl-2-(methylaminomethyl)cyclobutan-1-amine
CID 80998660
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylhydroxylamine
CID 143720504
(1R,2S,3S,5S)-N-benzyl-2-fluoro-N,1,5-trimethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 153382958
(1S,2R,6S)-2-[benzyl(methyl)amino]-6-methoxycyclohexan-1-ol
CID 67880117

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 167368996) is [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is CB(O)N1C2CCC1[C@H](F)[C@H](N(C)Cc1ccccc1)C2.
What is the InChIKey of [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is KMGNGYAIWSTCGM-FJBKBRRZSA-N. The full InChI is InChI=1S/C16H24BFN2O/c1-17(21)20-13-8-9-14(20)16(18)15(10-13)19(2)11-12-6-4-3-5-7-12/h3-7,13-16,21H,8-11H2,1-2H3/t13?,14?,15-,16+/m1/s1.
What are the key properties of [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 290.19 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 167368996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).