2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid

C20H28NO5+ — CID 24822480

IUPAC2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
SMILESC[N@+]1(CC(=O)O)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C20H27NO5/c1-21(14-18(22)23)12-11-17(13-21)26-19(24)20(25,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,25H,5-6,9-14H2,1H3/p+1/t17-,20-,21-/m0/s1
InChIKeyKTCKPDPJTAUEPP-YYWHXJBOSA-O
MW362.45 g/mol
LogP1.91
Rot. Bonds6

About 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid

2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid (PubChem CID 24822480) has the molecular formula C20H28NO5+ and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
PubChem CID24822480
Molecular FormulaC20H28NO5+
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
SMILESC[N@+]1(CC(=O)O)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C20H27NO5/c1-21(14-18(22)23)12-11-17(13-21)26-19(24)20(25,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,25H,5-6,9-14H2,1H3/p+1/t17-,20-,21-/m0/s1
InChIKeyKTCKPDPJTAUEPP-YYWHXJBOSA-O
XLogP1.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 88530880
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3S)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11706365
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11570314
[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid (CID 24822480) is 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid is C[N@+]1(CC(=O)O)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
The InChIKey is KTCKPDPJTAUEPP-YYWHXJBOSA-O. The full InChI is InChI=1S/C20H27NO5/c1-21(14-18(22)23)12-11-17(13-21)26-19(24)20(25,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,25H,5-6,9-14H2,1H3/p+1/t17-,20-,21-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid has a molecular weight of 362.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 24822480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).