1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate

C28H37NO3 — CID 11697800

IUPAC1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
SMILESC[N@@+]1(CCCc2ccccc2)CCCC(OC(=O)C([O-])(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C28H37NO3/c1-29(20-10-14-23-12-4-2-5-13-23)21-11-19-26(22-29)32-27(30)28(31,25-17-8-9-18-25)24-15-6-3-7-16-24/h2-7,12-13,15-16,25-26H,8-11,14,17-22H2,1H3/t26?,28?,29-/m1/s1
InChIKeyGDNOSZSYELDZCT-UYTNTSMZSA-N
MW435.61 g/mol
LogP4.22
Rot. Bonds8

About 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate

1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate (PubChem CID 11697800) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate.

Molecular Properties

Compound Name1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
PubChem CID11697800
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
SMILESC[N@@+]1(CCCc2ccccc2)CCCC(OC(=O)C([O-])(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C28H37NO3/c1-29(20-10-14-23-12-4-2-5-13-23)21-11-19-26(22-29)32-27(30)28(31,25-17-8-9-18-25)24-15-6-3-7-16-24/h2-7,12-13,15-16,25-26H,8-11,14,17-22H2,1H3/t26?,28?,29-/m1/s1
InChIKeyGDNOSZSYELDZCT-UYTNTSMZSA-N
XLogP4.22
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11597289
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11561198
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902326
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369660
[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11582954
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11191882
[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 66902412
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
The IUPAC name of 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate (CID 11697800) is 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate.
What is the SMILES notation for 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
The canonical SMILES for 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate is C[N@@+]1(CCCc2ccccc2)CCCC(OC(=O)C([O-])(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
The InChIKey is GDNOSZSYELDZCT-UYTNTSMZSA-N. The full InChI is InChI=1S/C28H37NO3/c1-29(20-10-14-23-12-4-2-5-13-23)21-11-19-26(22-29)32-27(30)28(31,25-17-8-9-18-25)24-15-6-3-7-16-24/h2-7,12-13,15-16,25-26H,8-11,14,17-22H2,1H3/t26?,28?,29-/m1/s1.
What are the key properties of 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate has a molecular weight of 435.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate is sourced from PubChem (CID 11697800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).