(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride

C11H14ClNO3 — CID 87566097

IUPAC(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride
SMILESCC(=O)OCC([NH3+])C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C11H13NO3.ClH/c1-8(13)15-7-10(12)11(14)9-5-3-2-4-6-9;/h2-6,10H,7,12H2,1H3;1H
InChIKeyYTXIIVKYDAKXTD-UHFFFAOYSA-N
MW243.69 g/mol
LogP-2.95
Rot. Bonds4

About (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride

(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride (PubChem CID 87566097) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride
PubChem CID87566097
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride
SMILESCC(=O)OCC([NH3+])C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C11H13NO3.ClH/c1-8(13)15-7-10(12)11(14)9-5-3-2-4-6-9;/h2-6,10H,7,12H2,1H3;1H
InChIKeyYTXIIVKYDAKXTD-UHFFFAOYSA-N
XLogP-2.95
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride
CID 11470196
[(2S)-2-phenylpropyl] acetate
CID 10261650
[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate
CID 59656760
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
2-methylpropyl acetate;toluene
CID 19602176
3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid
CID 70816908
[(Z)-2-phenylpent-3-enyl] acetate
CID 10512396
2-methylpropyl 3-benzoyl-4-methylpentanoate
CID 91536280
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
diphenylmethanimine;ethyl acetate
CID 174383582
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride (CID 87566097) is (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride is CC(=O)OCC([NH3+])C(=O)c1ccccc1.[Cl-].
What is the InChIKey of (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is YTXIIVKYDAKXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.ClH/c1-8(13)15-7-10(12)11(14)9-5-3-2-4-6-9;/h2-6,10H,7,12H2,1H3;1H.
What are the key properties of (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride?
(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 243.69 g/mol, XLogP of -2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 87566097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).