[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C27H36NO4+ — CID 91043347

IUPAC[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N@+]1(CCCOc2ccccc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C27H36NO4/c1-28(18-10-20-31-24-15-6-3-7-16-24)19-17-25(21-28)32-26(29)27(30,23-13-8-9-14-23)22-11-4-2-5-12-22/h2-7,11-12,15-16,23,25,30H,8-10,13-14,17-21H2,1H3/q+1/t25?,27-,28-/m0/s1
InChIKeyVNXSYKDPAGHUEO-UXXOXOCRSA-N
MW438.59 g/mol
LogP4.30
Rot. Bonds9

About [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 91043347) has the molecular formula C27H36NO4+ and a molecular weight of 438.59 g/mol. Its IUPAC name is [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID91043347
Molecular FormulaC27H36NO4+
Molecular Weight438.59 g/mol
Exact Mass438.26
IUPAC Name[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N@+]1(CCCOc2ccccc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C27H36NO4/c1-28(18-10-20-31-24-15-6-3-7-16-24)19-17-25(21-28)32-26(29)27(30,23-13-8-9-14-23)22-11-4-2-5-12-22/h2-7,11-12,15-16,23,25,30H,8-10,13-14,17-21H2,1H3/q+1/t25?,27-,28-/m0/s1
InChIKeyVNXSYKDPAGHUEO-UXXOXOCRSA-N
XLogP4.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478317
[(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478560
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11706365
[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-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 66902412
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 91043347) is [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N@+]1(CCCOc2ccccc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is VNXSYKDPAGHUEO-UXXOXOCRSA-N. The full InChI is InChI=1S/C27H36NO4/c1-28(18-10-20-31-24-15-6-3-7-16-24)19-17-25(21-28)32-26(29)27(30,23-13-8-9-14-23)22-11-4-2-5-12-22/h2-7,11-12,15-16,23,25,30H,8-10,13-14,17-21H2,1H3/q+1/t25?,27-,28-/m0/s1.
What are the key properties of [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 438.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 91043347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).