ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate

C23H27N2O2+ — CID 102050287

IUPACethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate
SMILESCCOC(=O)C[N+]1=CN(C(C)(C)C)C2(C1)c1ccccc1-c1ccccc12
InChIInChI=1S/C23H27N2O2/c1-5-27-21(26)14-24-15-23(25(16-24)22(2,3)4)19-12-8-6-10-17(19)18-11-7-9-13-20(18)23/h6-13,16H,5,14-15H2,1-4H3/q+1
InChIKeyCRUCDQFKEMCRJY-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.63
Rot. Bonds3

About ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate

ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate (PubChem CID 102050287) has the molecular formula C23H27N2O2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate
PubChem CID102050287
Molecular FormulaC23H27N2O2+
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Nameethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate
SMILESCCOC(=O)C[N+]1=CN(C(C)(C)C)C2(C1)c1ccccc1-c1ccccc12
InChIInChI=1S/C23H27N2O2/c1-5-27-21(26)14-24-15-23(25(16-24)22(2,3)4)19-12-8-6-10-17(19)18-11-7-9-13-20(18)23/h6-13,16H,5,14-15H2,1-4H3/q+1
InChIKeyCRUCDQFKEMCRJY-UHFFFAOYSA-N
XLogP3.63
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate?
The IUPAC name of ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate (CID 102050287) is ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate is CCOC(=O)C[N+]1=CN(C(C)(C)C)C2(C1)c1ccccc1-c1ccccc12.
What is the InChIKey of ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate?
The InChIKey is CRUCDQFKEMCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O2/c1-5-27-21(26)14-24-15-23(25(16-24)22(2,3)4)19-12-8-6-10-17(19)18-11-7-9-13-20(18)23/h6-13,16H,5,14-15H2,1-4H3/q+1.
What are the key properties of ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate?
ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate has a molecular weight of 363.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-tert-butylspiro[4H-imidazol-3-ium-5,9'-fluorene]-3-yl)acetate is sourced from PubChem (CID 102050287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).