[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate

C26H28N3O3+ — CID 66902151

IUPAC[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
SMILESC[N@+]1(CCc2cncnc2)CCCC1COC(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H28N3O3/c1-29(14-12-19-15-27-18-28-16-19)13-6-7-20(29)17-32-25(30)26(31)23-10-4-2-8-21(23)22-9-3-5-11-24(22)26/h2-5,8-11,15-16,18,20,31H,6-7,12-14,17H2,1H3/q+1/t20?,29-/m1/s1
InChIKeyPASVLKBEIIFADB-NORZDRCHSA-N
MW430.53 g/mol
LogP3.09
Rot. Bonds6

About [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate

[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate (PubChem CID 66902151) has the molecular formula C26H28N3O3+ and a molecular weight of 430.53 g/mol. Its IUPAC name is [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
PubChem CID66902151
Molecular FormulaC26H28N3O3+
Molecular Weight430.53 g/mol
Exact Mass430.21
IUPAC Name[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
SMILESC[N@+]1(CCc2cncnc2)CCCC1COC(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H28N3O3/c1-29(14-12-19-15-27-18-28-16-19)13-6-7-20(29)17-32-25(30)26(31)23-10-4-2-8-21(23)22-9-3-5-11-24(22)26/h2-5,8-11,15-16,18,20,31H,6-7,12-14,17H2,1H3/q+1/t20?,29-/m1/s1
InChIKeyPASVLKBEIIFADB-NORZDRCHSA-N
XLogP3.09
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902525
[(1R)-1-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902055
[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902462
[(2R)-1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902646
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11510531
[1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902588
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902586
[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371141
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[1-methyl-1-(2-pyrimidin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902801
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11633111

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate (CID 66902151) is [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate is C[N@+]1(CCc2cncnc2)CCCC1COC(=O)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
The InChIKey is PASVLKBEIIFADB-NORZDRCHSA-N. The full InChI is InChI=1S/C26H28N3O3/c1-29(14-12-19-15-27-18-28-16-19)13-6-7-20(29)17-32-25(30)26(31)23-10-4-2-8-21(23)22-9-3-5-11-24(22)26/h2-5,8-11,15-16,18,20,31H,6-7,12-14,17H2,1H3/q+1/t20?,29-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 66902151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).