[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium

C16H24NO3+ — CID 7187887

IUPAC[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH2+]C2CCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(18)13-6-8-16(9-7-13)20-11-15(19)10-17-14-4-2-3-5-14/h6-9,14-15,17,19H,2-5,10-11H2,1H3/p+1/t15-/m0/s1
InChIKeyXGIWVGIKKFTGJA-HNNXBMFYSA-O
MW278.37 g/mol
LogP1.13
Rot. Bonds7

About [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium

[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium (PubChem CID 7187887) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium.

Molecular Properties

Compound Name[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium
PubChem CID7187887
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH2+]C2CCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(18)13-6-8-16(9-7-13)20-11-15(19)10-17-14-4-2-3-5-14/h6-9,14-15,17,19H,2-5,10-11H2,1H3/p+1/t15-/m0/s1
InChIKeyXGIWVGIKKFTGJA-HNNXBMFYSA-O
XLogP1.13
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7187889
[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-cyclooctylazanium
CID 2102085
cyclopentyl-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]azanium
CID 7473365
[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7473337
cyclopentyl-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 7473347
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 6926886

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium?
The IUPAC name of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium (CID 7187887) is [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium.
What is the SMILES notation for [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium?
The canonical SMILES for [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium is CC(=O)c1ccc(OC[C@@H](O)C[NH2+]C2CCCC2)cc1.
What is the InChIKey of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium?
The InChIKey is XGIWVGIKKFTGJA-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H23NO3/c1-12(18)13-6-8-16(9-7-13)20-11-15(19)10-17-14-4-2-3-5-14/h6-9,14-15,17,19H,2-5,10-11H2,1H3/p+1/t15-/m0/s1.
What are the key properties of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium?
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium has a molecular weight of 278.37 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium is sourced from PubChem (CID 7187887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).