2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid

C21H30NO4+ — CID 88530880

IUPAC2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
SMILESC[C@@](C(=O)OC1CC[N+](C)(CC(=O)O)C1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H29NO4/c1-21(17-10-6-7-11-17,16-8-4-3-5-9-16)20(25)26-18-12-13-22(2,14-18)15-19(23)24/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3/p+1/t18?,21-,22?/m1/s1
InChIKeyAZPZHGQLFPXPMA-NFOQDIRWSA-O
MW360.47 g/mol
LogP2.98
Rot. Bonds6

About 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid

2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid (PubChem CID 88530880) has the molecular formula C21H30NO4+ and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
PubChem CID88530880
Molecular FormulaC21H30NO4+
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
SMILESC[C@@](C(=O)OC1CC[N+](C)(CC(=O)O)C1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H29NO4/c1-21(17-10-6-7-11-17,16-8-4-3-5-9-16)20(25)26-18-12-13-22(2,14-18)15-19(23)24/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3/p+1/t18?,21-,22?/m1/s1
InChIKeyAZPZHGQLFPXPMA-NFOQDIRWSA-O
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(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
[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
[(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)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid (CID 88530880) is 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid is C[C@@](C(=O)OC1CC[N+](C)(CC(=O)O)C1)(c1ccccc1)C1CCCC1.
What is the InChIKey of 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
The InChIKey is AZPZHGQLFPXPMA-NFOQDIRWSA-O. The full InChI is InChI=1S/C21H29NO4/c1-21(17-10-6-7-11-17,16-8-4-3-5-9-16)20(25)26-18-12-13-22(2,14-18)15-19(23)24/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3/p+1/t18?,21-,22?/m1/s1.
What are the key properties of 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid?
2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid has a molecular weight of 360.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 88530880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).