[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate

C25H27N2O4+ — CID 11633111

IUPAC[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N@+]1(CCc2ccon2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H27N2O4/c1-27(15-12-18-13-16-30-26-18)14-6-7-19(17-27)31-24(28)25(29)22-10-4-2-8-20(22)21-9-3-5-11-23(21)25/h2-5,8-11,13,16,19,29H,6-7,12,14-15,17H2,1H3/q+1/t19?,27-/m1/s1
InChIKeyMBZIQXAAEBTOIS-MLARANPPSA-N
MW419.50 g/mol
LogP3.29
Rot. Bonds5

About [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate

[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 11633111) has the molecular formula C25H27N2O4+ and a molecular weight of 419.50 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID11633111
Molecular FormulaC25H27N2O4+
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N@+]1(CCc2ccon2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H27N2O4/c1-27(15-12-18-13-16-30-26-18)14-6-7-19(17-27)31-24(28)25(29)22-10-4-2-8-20(22)21-9-3-5-11-23(21)25/h2-5,8-11,13,16,19,29H,6-7,12,14-15,17H2,1H3/q+1/t19?,27-/m1/s1
InChIKeyMBZIQXAAEBTOIS-MLARANPPSA-N
XLogP3.29
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 11633111) is [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is C[N@+]1(CCc2ccon2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1.
What is the InChIKey of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is MBZIQXAAEBTOIS-MLARANPPSA-N. The full InChI is InChI=1S/C25H27N2O4/c1-27(15-12-18-13-16-30-26-18)14-6-7-19(17-27)31-24(28)25(29)22-10-4-2-8-20(22)21-9-3-5-11-23(21)25/h2-5,8-11,13,16,19,29H,6-7,12,14-15,17H2,1H3/q+1/t19?,27-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.29, 5 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-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 11633111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).