(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one

C18H31NO3 — CID 124721602

IUPAC(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one
SMILESC[C@@H]1CCC[C@@H](O[C@H](C)C(=O)N2C[C@H]3CCC[C@@H](C2)C3O)C1
InChIInChI=1S/C18H31NO3/c1-12-5-3-8-16(9-12)22-13(2)18(21)19-10-14-6-4-7-15(11-19)17(14)20/h12-17,20H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17?/m1/s1
InChIKeyAETUNCJTBKXBSL-DAUWQXBBSA-N
MW309.45 g/mol
LogP2.59
Rot. Bonds3

About (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one

(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one (PubChem CID 124721602) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one
PubChem CID124721602
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one
SMILESC[C@@H]1CCC[C@@H](O[C@H](C)C(=O)N2C[C@H]3CCC[C@@H](C2)C3O)C1
InChIInChI=1S/C18H31NO3/c1-12-5-3-8-16(9-12)22-13(2)18(21)19-10-14-6-4-7-15(11-19)17(14)20/h12-17,20H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17?/m1/s1
InChIKeyAETUNCJTBKXBSL-DAUWQXBBSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
CID 125149689
(2R)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]propanamide
CID 99104158
(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one
CID 125146700
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one
CID 86961992
(2S)-N-cycloheptyl-2-[(1R,3R)-3-methylcyclohexyl]oxypropanamide
CID 99808546
2-[[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]amino]acetic acid
CID 124690180
2-[[(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxypropanoyl]amino]acetic acid
CID 124689895
N-(2,4-dioxoimidazolidin-1-yl)-2-(3-methylcyclohexyl)oxypropanamide
CID 102557399
(2R)-N-(2,4-dioxoimidazolidin-1-yl)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanamide
CID 100631617
2-(3-aminocyclopentyl)oxy-1-(azepan-1-yl)propan-1-one
CID 79465466
(3R)-1-[(2R)-2-cycloheptyloxypropanoyl]pyrrolidine-3-carboxylic acid
CID 124689424
1-(3-aminopiperidin-1-yl)-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 119379471

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one?
The IUPAC name of (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one (CID 124721602) is (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one?
The canonical SMILES for (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one is C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)N2C[C@H]3CCC[C@@H](C2)C3O)C1.
What is the InChIKey of (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one?
The InChIKey is AETUNCJTBKXBSL-DAUWQXBBSA-N. The full InChI is InChI=1S/C18H31NO3/c1-12-5-3-8-16(9-12)22-13(2)18(21)19-10-14-6-4-7-15(11-19)17(14)20/h12-17,20H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17?/m1/s1.
What are the key properties of (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one?
(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one has a molecular weight of 309.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one is sourced from PubChem (CID 124721602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).