[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate

C15H22NO3+ — CID 6949819

IUPAC[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate
SMILESC[C@H](C[NH+]1CCCC1)OC(=O)COc1ccccc1
InChIInChI=1S/C15H21NO3/c1-13(11-16-9-5-6-10-16)19-15(17)12-18-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/p+1/t13-/m1/s1
InChIKeyPPXRFVOCFKVDGO-CYBMUJFWSA-O
MW264.34 g/mol
LogP0.68
Rot. Bonds6

About [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate

[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate (PubChem CID 6949819) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate
PubChem CID6949819
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate
SMILESC[C@H](C[NH+]1CCCC1)OC(=O)COc1ccccc1
InChIInChI=1S/C15H21NO3/c1-13(11-16-9-5-6-10-16)19-15(17)12-18-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/p+1/t13-/m1/s1
InChIKeyPPXRFVOCFKVDGO-CYBMUJFWSA-O
XLogP0.68
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate
CID 6963644
propan-2-yl 2-phenoxyacetate
CID 11367560
1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
CID 3888774
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7697256
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
benzhydryl 2-(2-phenoxyacetyl)oxypropanoate
CID 14524948
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981
methyl 2-phenoxyethaneperoxoate
CID 57363881
[2-(diethylamino)-1-phenylethyl] 2-phenoxyacetate;hydrochloride
CID 131700838
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate?
The IUPAC name of [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate (CID 6949819) is [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate.
What is the SMILES notation for [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate?
The canonical SMILES for [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate is C[C@H](C[NH+]1CCCC1)OC(=O)COc1ccccc1.
What is the InChIKey of [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate?
The InChIKey is PPXRFVOCFKVDGO-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H21NO3/c1-13(11-16-9-5-6-10-16)19-15(17)12-18-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/p+1/t13-/m1/s1.
What are the key properties of [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate?
[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate has a molecular weight of 264.34 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate is sourced from PubChem (CID 6949819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).