1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one

C22H33NO3 — CID 124723257

IUPAC1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C22H33NO3/c1-5-20(25)16-6-8-19(9-7-16)26-13-18(24)12-23-15-22(4)11-17(23)10-21(2,3)14-22/h6-9,17-18,24H,5,10-15H2,1-4H3/t17-,18-,22+/m1/s1
InChIKeyVEUIHVSLCMEANN-HMFYCAOWSA-N
MW359.51 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one

1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one (PubChem CID 124723257) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one
PubChem CID124723257
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C22H33NO3/c1-5-20(25)16-6-8-19(9-7-16)26-13-18(24)12-23-15-22(4)11-17(23)10-21(2,3)14-22/h6-9,17-18,24H,5,10-15H2,1-4H3/t17-,18-,22+/m1/s1
InChIKeyVEUIHVSLCMEANN-HMFYCAOWSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one (CID 124723257) is 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OC[C@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one?
The InChIKey is VEUIHVSLCMEANN-HMFYCAOWSA-N. The full InChI is InChI=1S/C22H33NO3/c1-5-20(25)16-6-8-19(9-7-16)26-13-18(24)12-23-15-22(4)11-17(23)10-21(2,3)14-22/h6-9,17-18,24H,5,10-15H2,1-4H3/t17-,18-,22+/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one?
1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one has a molecular weight of 359.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 124723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).