[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate

C22H28NO2+ — CID 6956995

IUPAC[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
SMILESC[C@@H](C[NH+]1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-18(17-23-15-9-4-10-16-23)25-22(24)21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/p+1/t18-/m0/s1
InChIKeyIZESOZHYTXOOBW-SFHVURJKSA-O
MW338.47 g/mol
LogP2.82
Rot. Bonds6

About [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate

[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate (PubChem CID 6956995) has the molecular formula C22H28NO2+ and a molecular weight of 338.47 g/mol. Its IUPAC name is [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
PubChem CID6956995
Molecular FormulaC22H28NO2+
Molecular Weight338.47 g/mol
Exact Mass338.21
IUPAC Name[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
SMILESC[C@@H](C[NH+]1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-18(17-23-15-9-4-10-16-23)25-22(24)21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/p+1/t18-/m0/s1
InChIKeyIZESOZHYTXOOBW-SFHVURJKSA-O
XLogP2.82
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate
CID 6949819
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2R)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846538
[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846537
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
CID 44658795
1-(diethylamino)ethyl 2,2-diphenylacetate
CID 23615531

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate?
The IUPAC name of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate (CID 6956995) is [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate.
What is the SMILES notation for [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate?
The canonical SMILES for [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate is C[C@@H](C[NH+]1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate?
The InChIKey is IZESOZHYTXOOBW-SFHVURJKSA-O. The full InChI is InChI=1S/C22H27NO2/c1-18(17-23-15-9-4-10-16-23)25-22(24)21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate?
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate has a molecular weight of 338.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate is sourced from PubChem (CID 6956995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).