9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate

C33H37NO3 — CID 25134947

IUPAC9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate
SMILESC[N+](C)(CCCCc1ccccc1)C1C2CC[C@@H]1[C@@H](OC(=O)C1([O-])c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C33H37NO3/c1-34(2,21-11-10-14-23-12-4-3-5-13-23)31-24-19-20-27(31)30(22-24)37-32(35)33(36)28-17-8-6-15-25(28)26-16-7-9-18-29(26)33/h3-9,12-13,15-18,24,27,30-31H,10-11,14,19-22H2,1-2H3/t24?,27-,30+,31?/m1/s1
InChIKeyKPAFEYYVAXIPDJ-XSBPDBKBSA-N
MW495.66 g/mol
LogP5.08
Rot. Bonds8

About 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate

9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate (PubChem CID 25134947) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate.

Molecular Properties

Compound Name9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate
PubChem CID25134947
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate
SMILESC[N+](C)(CCCCc1ccccc1)C1C2CC[C@@H]1[C@@H](OC(=O)C1([O-])c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C33H37NO3/c1-34(2,21-11-10-14-23-12-4-3-5-13-23)31-24-19-20-27(31)30(22-24)37-32(35)33(36)28-17-8-6-15-25(28)26-16-7-9-18-29(26)33/h3-9,12-13,15-18,24,27,30-31H,10-11,14,19-22H2,1-2H3/t24?,27-,30+,31?/m1/s1
InChIKeyKPAFEYYVAXIPDJ-XSBPDBKBSA-N
XLogP5.08
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate
CID 25134888
[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
CID 25134889
butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580055
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580009
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580051
benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87366020
butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
CID 169431381
[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
CID 58580040
[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87365904
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590

Frequently Asked Questions

What is the IUPAC name of 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate?
The IUPAC name of 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate (CID 25134947) is 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate.
What is the SMILES notation for 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate?
The canonical SMILES for 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate is C[N+](C)(CCCCc1ccccc1)C1C2CC[C@@H]1[C@@H](OC(=O)C1([O-])c3ccccc3-c3ccccc31)C2.
What is the InChIKey of 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate?
The InChIKey is KPAFEYYVAXIPDJ-XSBPDBKBSA-N. The full InChI is InChI=1S/C33H37NO3/c1-34(2,21-11-10-14-23-12-4-3-5-13-23)31-24-19-20-27(31)30(22-24)37-32(35)33(36)28-17-8-6-15-25(28)26-16-7-9-18-29(26)33/h3-9,12-13,15-18,24,27,30-31H,10-11,14,19-22H2,1-2H3/t24?,27-,30+,31?/m1/s1.
What are the key properties of 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate?
9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate has a molecular weight of 495.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate is sourced from PubChem (CID 25134947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).