[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate

C13H18ClNO4 — CID 135053933

IUPAC[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate
SMILESCC(=O)[O-].CCOC(=O)C[C@H]([NH3+])c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2.C2H4O2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;1-2(3)4/h3-6,10H,2,7,13H2,1H3;1H3,(H,3,4)/t10-;/m0./s1
InChIKeyDHSCLYCYMFLGAD-PPHPATTJSA-N
MW287.74 g/mol
LogP0.33
Rot. Bonds4

About [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate

[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate (PubChem CID 135053933) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate
PubChem CID135053933
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate
SMILESCC(=O)[O-].CCOC(=O)C[C@H]([NH3+])c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2.C2H4O2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;1-2(3)4/h3-6,10H,2,7,13H2,1H3;1H3,(H,3,4)/t10-;/m0./s1
InChIKeyDHSCLYCYMFLGAD-PPHPATTJSA-N
XLogP0.33
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate (CID 135053933) is [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate is CC(=O)[O-].CCOC(=O)C[C@H]([NH3+])c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate?
The InChIKey is DHSCLYCYMFLGAD-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14ClNO2.C2H4O2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;1-2(3)4/h3-6,10H,2,7,13H2,1H3;1H3,(H,3,4)/t10-;/m0./s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate?
[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate has a molecular weight of 287.74 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate is sourced from PubChem (CID 135053933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).