[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate

C14H18N2O2 — CID 139297112

IUPAC[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate
SMILESC[C@H]1C2CN(OC(=O)c3ccccc3)C1CC2N
InChIInChI=1S/C14H18N2O2/c1-9-11-8-16(13(9)7-12(11)15)18-14(17)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8,15H2,1H3/t9-,11?,12?,13?/m0/s1
InChIKeyFGJQNNPLDJMFMF-KODGCSJUSA-N
MW246.31 g/mol
LogP1.43
Rot. Bonds2

About [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate

[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate (PubChem CID 139297112) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate
PubChem CID139297112
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate
SMILESC[C@H]1C2CN(OC(=O)c3ccccc3)C1CC2N
InChIInChI=1S/C14H18N2O2/c1-9-11-8-16(13(9)7-12(11)15)18-14(17)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8,15H2,1H3/t9-,11?,12?,13?/m0/s1
InChIKeyFGJQNNPLDJMFMF-KODGCSJUSA-N
XLogP1.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
CID 149067445
methyl (2R,6R)-4-benzoyloxy-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylate
CID 171625870
[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate
CID 170257325
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate
CID 123677352
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate
CID 139922871
[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
CID 147588149
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836

Frequently Asked Questions

What is the IUPAC name of [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate?
The IUPAC name of [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate (CID 139297112) is [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate.
What is the SMILES notation for [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate?
The canonical SMILES for [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate is C[C@H]1C2CN(OC(=O)c3ccccc3)C1CC2N.
What is the InChIKey of [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate?
The InChIKey is FGJQNNPLDJMFMF-KODGCSJUSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9-11-8-16(13(9)7-12(11)15)18-14(17)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8,15H2,1H3/t9-,11?,12?,13?/m0/s1.
What are the key properties of [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate?
[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate has a molecular weight of 246.31 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate is sourced from PubChem (CID 139297112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).