1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate

C16H23ClNO2+ — CID 3888774

IUPAC1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
SMILESCC(C[NH+]1CCCCC1)OC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-13(12-18-9-3-2-4-10-18)20-16(19)11-14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-12H2,1H3/p+1
InChIKeyUTXPRJDVJJXPDI-UHFFFAOYSA-O
MW296.82 g/mol
LogP1.88
Rot. Bonds5

About 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate

1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate (PubChem CID 3888774) has the molecular formula C16H23ClNO2+ and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
PubChem CID3888774
Molecular FormulaC16H23ClNO2+
Molecular Weight296.82 g/mol
Exact Mass296.14
IUPAC Name1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
SMILESCC(C[NH+]1CCCCC1)OC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-13(12-18-9-3-2-4-10-18)20-16(19)11-14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-12H2,1H3/p+1
InChIKeyUTXPRJDVJJXPDI-UHFFFAOYSA-O
XLogP1.88
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-morpholin-4-ium-4-ylpropan-2-yl 2-(4-methoxyphenyl)acetate
CID 5204807
1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate
CID 82532660
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750311
[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate
CID 6949819
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
CID 6949331
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 4024551
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
CID 6956935
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750151

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate?
The IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate (CID 3888774) is 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate?
The canonical SMILES for 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate is CC(C[NH+]1CCCCC1)OC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate?
The InChIKey is UTXPRJDVJJXPDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClNO2/c1-13(12-18-9-3-2-4-10-18)20-16(19)11-14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-12H2,1H3/p+1.
What are the key properties of 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate?
1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate has a molecular weight of 296.82 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 3888774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).