(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate

C21H28NO5+ — CID 23336655

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate
SMILESC[N+]1(C)CCC(OC(=O)C(OCCCO)(c2ccccc2)c2ccco2)C1
InChIInChI=1S/C21H28NO5/c1-22(2)12-11-18(16-22)27-20(24)21(26-15-7-13-23,19-10-6-14-25-19)17-8-4-3-5-9-17/h3-6,8-10,14,18,23H,7,11-13,15-16H2,1-2H3/q+1
InChIKeyVCKYQOLWOIAXBX-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.31
Rot. Bonds8

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate (PubChem CID 23336655) has the molecular formula C21H28NO5+ and a molecular weight of 374.46 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate
PubChem CID23336655
Molecular FormulaC21H28NO5+
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate
SMILESC[N+]1(C)CCC(OC(=O)C(OCCCO)(c2ccccc2)c2ccco2)C1
InChIInChI=1S/C21H28NO5/c1-22(2)12-11-18(16-22)27-20(24)21(26-15-7-13-23,19-10-6-14-25-19)17-8-4-3-5-9-17/h3-6,8-10,14,18,23H,7,11-13,15-16H2,1-2H3/q+1
InChIKeyVCKYQOLWOIAXBX-UHFFFAOYSA-N
XLogP2.31
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
CID 23336653
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
CID 23336632
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(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
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
CID 118232756
(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 10155959
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate (CID 23336655) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate is C[N+]1(C)CCC(OC(=O)C(OCCCO)(c2ccccc2)c2ccco2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate?
The InChIKey is VCKYQOLWOIAXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO5/c1-22(2)12-11-18(16-22)27-20(24)21(26-15-7-13-23,19-10-6-14-25-19)17-8-4-3-5-9-17/h3-6,8-10,14,18,23H,7,11-13,15-16H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate has a molecular weight of 374.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate is sourced from PubChem (CID 23336655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).