[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate

C13H23NO3 — CID 91750087

IUPAC[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C[C@@H]2CC(O)[C@H](C1)N2C
InChIInChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9-,10?,11+,12?/m1/s1
InChIKeyAPLLVFVOTXZBFO-ZYGVAYEYSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds3

About [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate

[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate (PubChem CID 91750087) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
PubChem CID91750087
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C[C@@H]2CC(O)[C@H](C1)N2C
InChIInChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9-,10?,11+,12?/m1/s1
InChIKeyAPLLVFVOTXZBFO-ZYGVAYEYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
The IUPAC name of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate (CID 91750087) is [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate is CC(C)CC(=O)OC1C[C@@H]2CC(O)[C@H](C1)N2C.
What is the InChIKey of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
The InChIKey is APLLVFVOTXZBFO-ZYGVAYEYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9-,10?,11+,12?/m1/s1.
What are the key properties of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 91750087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).