[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate

C20H27NO3 — CID 90679467

IUPAC[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
SMILESCN1[C@@H]2CC[C@@H]1[C@H](OC(=O)C(O)(c1ccccc1)C1CCC1)CC2
InChIInChI=1S/C20H27NO3/c1-21-16-10-12-17(21)18(13-11-16)24-19(22)20(23,15-8-5-9-15)14-6-3-2-4-7-14/h2-4,6-7,15-18,23H,5,8-13H2,1H3/t16-,17-,18-,20?/m1/s1
InChIKeyJQQGTACLWAUYDA-KYJJNMIMSA-N
MW329.44 g/mol
LogP2.84
Rot. Bonds4

About [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate

[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate (PubChem CID 90679467) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
PubChem CID90679467
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
SMILESCN1[C@@H]2CC[C@@H]1[C@H](OC(=O)C(O)(c1ccccc1)C1CCC1)CC2
InChIInChI=1S/C20H27NO3/c1-21-16-10-12-17(21)18(13-11-16)24-19(22)20(23,15-8-5-9-15)14-6-3-2-4-7-14/h2-4,6-7,15-18,23H,5,8-13H2,1H3/t16-,17-,18-,20?/m1/s1
InChIKeyJQQGTACLWAUYDA-KYJJNMIMSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate (CID 90679467) is [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate is CN1[C@@H]2CC[C@@H]1[C@H](OC(=O)C(O)(c1ccccc1)C1CCC1)CC2.
What is the InChIKey of [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate?
The InChIKey is JQQGTACLWAUYDA-KYJJNMIMSA-N. The full InChI is InChI=1S/C20H27NO3/c1-21-16-10-12-17(21)18(13-11-16)24-19(22)20(23,15-8-5-9-15)14-6-3-2-4-7-14/h2-4,6-7,15-18,23H,5,8-13H2,1H3/t16-,17-,18-,20?/m1/s1.
What are the key properties of [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate?
[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate has a molecular weight of 329.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 90679467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).