2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate

C22H24NO3+ — CID 167315027

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
SMILESCC(C)(OC(=O)c1cccc2c1C(=O)c1ccccc1-2)C1CC[NH2+]CC1
InChIInChI=1S/C22H23NO3/c1-22(2,14-10-12-23-13-11-14)26-21(25)18-9-5-8-16-15-6-3-4-7-17(15)20(24)19(16)18/h3-9,14,23H,10-13H2,1-2H3/p+1
InChIKeySOFXOZKDTFACCD-UHFFFAOYSA-O
MW350.44 g/mol
LogP2.81
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate (PubChem CID 167315027) has the molecular formula C22H24NO3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
PubChem CID167315027
Molecular FormulaC22H24NO3+
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
SMILESCC(C)(OC(=O)c1cccc2c1C(=O)c1ccccc1-2)C1CC[NH2+]CC1
InChIInChI=1S/C22H23NO3/c1-22(2,14-10-12-23-13-11-14)26-21(25)18-9-5-8-16-15-6-3-4-7-17(15)20(24)19(16)18/h3-9,14,23H,10-13H2,1-2H3/p+1
InChIKeySOFXOZKDTFACCD-UHFFFAOYSA-O
XLogP2.81
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate (CID 167315027) is 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate is CC(C)(OC(=O)c1cccc2c1C(=O)c1ccccc1-2)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate?
The InChIKey is SOFXOZKDTFACCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO3/c1-22(2,14-10-12-23-13-11-14)26-21(25)18-9-5-8-16-15-6-3-4-7-17(15)20(24)19(16)18/h3-9,14,23H,10-13H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate is sourced from PubChem (CID 167315027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).