[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride

C10H13ClINO2 — CID 10569268

IUPAC[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(I)cc1.[Cl-]
InChIInChI=1S/C10H12INO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1
InChIKeyCHZRNEAGNQBUSL-FVGYRXGTSA-N
MW341.58 g/mol
LogP-2.38
Rot. Bonds3

About [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride

[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride (PubChem CID 10569268) has the molecular formula C10H13ClINO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
PubChem CID10569268
Molecular FormulaC10H13ClINO2
Molecular Weight341.58 g/mol
Exact Mass340.97
IUPAC Name[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(I)cc1.[Cl-]
InChIInChI=1S/C10H12INO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1
InChIKeyCHZRNEAGNQBUSL-FVGYRXGTSA-N
XLogP-2.38
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
CID 138319373
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 159689189
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride (CID 10569268) is [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride is COC(=O)[C@@H]([NH3+])Cc1ccc(I)cc1.[Cl-].
What is the InChIKey of [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The InChIKey is CHZRNEAGNQBUSL-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12INO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1.
What are the key properties of [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride has a molecular weight of 341.58 g/mol, XLogP of -2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 10569268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).