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

C12H21NO3 — CID 91750084

IUPAC[(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C[C@H]2CC(O)C[C@@H]1N2C
InChIInChI=1S/C12H21NO3/c1-7(2)12(15)16-11-5-8-4-9(14)6-10(11)13(8)3/h7-11,14H,4-6H2,1-3H3/t8-,9?,10+,11?/m1/s1
InChIKeyZCDAAJWACVZEQQ-VKAADOFISA-N
MW227.30 g/mol
LogP0.78
Rot. Bonds2

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

[(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate (PubChem CID 91750084) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate
PubChem CID91750084
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C[C@H]2CC(O)C[C@@H]1N2C
InChIInChI=1S/C12H21NO3/c1-7(2)12(15)16-11-5-8-4-9(14)6-10(11)13(8)3/h7-11,14H,4-6H2,1-3H3/t8-,9?,10+,11?/m1/s1
InChIKeyZCDAAJWACVZEQQ-VKAADOFISA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate?
The IUPAC name of [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate (CID 91750084) is [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate is CC(C)C(=O)OC1C[C@H]2CC(O)C[C@@H]1N2C.
What is the InChIKey of [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate?
The InChIKey is ZCDAAJWACVZEQQ-VKAADOFISA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(2)12(15)16-11-5-8-4-9(14)6-10(11)13(8)3/h7-11,14H,4-6H2,1-3H3/t8-,9?,10+,11?/m1/s1.
What are the key properties of [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate?
[(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate has a molecular weight of 227.30 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 2-methylpropanoate is sourced from PubChem (CID 91750084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).