[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate

C13H21NO3 — CID 162866336

IUPAC[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C
InChIInChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3/t9-,10-,11+,12-/m0/s1
InChIKeyAABSYOQYJYBHOJ-YFKTTZPYSA-N
MW239.31 g/mol
LogP1.09
Rot. Bonds2

About [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate

[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate (PubChem CID 162866336) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
PubChem CID162866336
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C
InChIInChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3/t9-,10-,11+,12-/m0/s1
InChIKeyAABSYOQYJYBHOJ-YFKTTZPYSA-N
XLogP1.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
CID 162996037
[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
CID 162817082
1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate
CID 162935194
[(1S,3R,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
CID 162966625
1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate
CID 46832818
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 91750089
(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid
CID 162822764
[(1S,3R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98145194
[(1R,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 71761052
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 1403492
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrochloride
CID 51051790

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate (CID 162866336) is [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C.
What is the InChIKey of [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate?
The InChIKey is AABSYOQYJYBHOJ-YFKTTZPYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate?
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162866336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).