[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate

C28H31N2O3+ — CID 66902525

IUPAC[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(CCCc2cccnc2)CCC[C@@H]1COC(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H31N2O3/c1-30(17-7-10-21-9-6-16-29-19-21)18-8-11-22(30)20-33-27(31)28(32)25-14-4-2-12-23(25)24-13-3-5-15-26(24)28/h2-6,9,12-16,19,22,32H,7-8,10-11,17-18,20H2,1H3/q+1/t22-,30?/m1/s1
InChIKeyOWAQONWXKGUAED-VWRCBCJMSA-N
MW443.57 g/mol
LogP4.08
Rot. Bonds7

About [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate

[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate (PubChem CID 66902525) has the molecular formula C28H31N2O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
PubChem CID66902525
Molecular FormulaC28H31N2O3+
Molecular Weight443.57 g/mol
Exact Mass443.23
IUPAC Name[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(CCCc2cccnc2)CCC[C@@H]1COC(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H31N2O3/c1-30(17-7-10-21-9-6-16-29-19-21)18-8-11-22(30)20-33-27(31)28(32)25-14-4-2-12-23(25)24-13-3-5-15-26(24)28/h2-6,9,12-16,19,22,32H,7-8,10-11,17-18,20H2,1H3/q+1/t22-,30?/m1/s1
InChIKeyOWAQONWXKGUAED-VWRCBCJMSA-N
XLogP4.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate (CID 66902525) is [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate is C[N+]1(CCCc2cccnc2)CCC[C@@H]1COC(=O)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
The InChIKey is OWAQONWXKGUAED-VWRCBCJMSA-N. The full InChI is InChI=1S/C28H31N2O3/c1-30(17-7-10-21-9-6-16-29-19-21)18-8-11-22(30)20-33-27(31)28(32)25-14-4-2-12-23(25)24-13-3-5-15-26(24)28/h2-6,9,12-16,19,22,32H,7-8,10-11,17-18,20H2,1H3/q+1/t22-,30?/m1/s1.
What are the key properties of [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate?
[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 66902525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).