[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate

C15H19NO2 — CID 15102359

IUPAC[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1C2
InChIInChI=1S/C15H19NO2/c1-16-10-11-7-13(16)9-14(8-11)18-15(17)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyJJGGJOXCHDPVTJ-YUTCNCBUSA-N
MW245.32 g/mol
LogP2.33
Rot. Bonds2

About [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 15102359) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID15102359
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1C2
InChIInChI=1S/C15H19NO2/c1-16-10-11-7-13(16)9-14(8-11)18-15(17)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyJJGGJOXCHDPVTJ-YUTCNCBUSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate with MolForge

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Related Compounds

(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
CID 176887706
methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919714
[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 57391664
(4-methoxycyclohexyl) benzoate
CID 101493670
benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate
CID 145437281
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
[3-[methoxy(methyl)carbamoyl]cyclobutyl] benzoate
CID 176887704
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 15102359) is [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate is CN1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1C2.
What is the InChIKey of [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is JJGGJOXCHDPVTJ-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-10-11-7-13(16)9-14(8-11)18-15(17)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 245.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 15102359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).