[(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

C38H55N2O6+ — CID 91220644

IUPAC[(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
SMILESCC[N+]1(C)CC[C@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CC[C@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C20H30NO3.C18H25NO3/c1-3-21(2)14-13-18(15-21)24-19(22)20(23,17-11-7-8-12-17)16-9-5-4-6-10-16;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h4-6,9-10,17-18,23H,3,7-8,11-15H2,1-2H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3/q+1;/t18-,20?,21?;16-,18?/m00/s1
InChIKeyLTSFALBZUVLMKF-DADDLHHUSA-N
MW635.87 g/mol
LogP5.16
Rot. Bonds9

About [(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

[(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 (PubChem CID 91220644) has the molecular formula C38H55N2O6+ and a molecular weight of 635.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91220644
Molecular FormulaC38H55N2O6+
Molecular Weight635.87 g/mol
Exact Mass635.41
IUPAC Name[(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
SMILESCC[N+]1(C)CC[C@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CC[C@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C20H30NO3.C18H25NO3/c1-3-21(2)14-13-18(15-21)24-19(22)20(23,17-11-7-8-12-17)16-9-5-4-6-10-16;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h4-6,9-10,17-18,23H,3,7-8,11-15H2,1-2H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3/q+1;/t18-,20?,21?;16-,18?/m00/s1
InChIKeyLTSFALBZUVLMKF-DADDLHHUSA-N
XLogP5.16
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 90858717
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 159809242
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(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
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[N+]1(C)CC[C@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CC[C@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [(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?
The InChIKey is LTSFALBZUVLMKF-DADDLHHUSA-N. The full InChI is InChI=1S/C20H30NO3.C18H25NO3/c1-3-21(2)14-13-18(15-21)24-19(22)20(23,17-11-7-8-12-17)16-9-5-4-6-10-16;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h4-6,9-10,17-18,23H,3,7-8,11-15H2,1-2H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3/q+1;/t18-,20?,21?;16-,18?/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 635.87 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91220644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).