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

C16H21NO3 — CID 91750089

IUPAC[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILESCN1[C@@H]2CC(OC(=O)Cc3ccccc3)C[C@H]1C(O)C2
InChIInChI=1S/C16H21NO3/c1-17-12-8-13(10-14(17)15(18)9-12)20-16(19)7-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14+,15?/m1/s1
InChIKeyNHJIGOBHFARUPD-JLVJUDLZSA-N
MW275.35 g/mol
LogP1.37
Rot. Bonds3

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

[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (PubChem CID 91750089) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
PubChem CID91750089
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILESCN1[C@@H]2CC(OC(=O)Cc3ccccc3)C[C@H]1C(O)C2
InChIInChI=1S/C16H21NO3/c1-17-12-8-13(10-14(17)15(18)9-12)20-16(19)7-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14+,15?/m1/s1
InChIKeyNHJIGOBHFARUPD-JLVJUDLZSA-N
XLogP1.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 10061357
[(1S,3R,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
CID 162966625
[(1R,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 71761052
[(1S,3R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98145194
[(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
cyclopropyl 2-phenylacetate
CID 135066962
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
CID 162866336
(4-oxocyclohexyl) 2-phenylacetate
CID 175483439

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The IUPAC name of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (CID 91750089) is [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.
What is the SMILES notation for [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The canonical SMILES for [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is CN1[C@@H]2CC(OC(=O)Cc3ccccc3)C[C@H]1C(O)C2.
What is the InChIKey of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The InChIKey is NHJIGOBHFARUPD-JLVJUDLZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-8-13(10-14(17)15(18)9-12)20-16(19)7-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14+,15?/m1/s1.
What are the key properties of [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate has a molecular weight of 275.35 g/mol, XLogP of 1.37, 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] 2-phenylacetate is sourced from PubChem (CID 91750089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).