ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate

C15H19NO3 — CID 6421903

IUPACethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate
SMILESCCOC(=O)C1CC(C)(C)[N+]([O-])=C1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-4-19-14(17)12-10-15(2,3)16(18)13(12)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyOOIGGPLCGPLBEK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.35
Rot. Bonds3

About ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate

ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate (PubChem CID 6421903) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate
PubChem CID6421903
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate
SMILESCCOC(=O)C1CC(C)(C)[N+]([O-])=C1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-4-19-14(17)12-10-15(2,3)16(18)13(12)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyOOIGGPLCGPLBEK-UHFFFAOYSA-N
XLogP2.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate (CID 6421903) is ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate is CCOC(=O)C1CC(C)(C)[N+]([O-])=C1c1ccccc1.
What is the InChIKey of ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate?
The InChIKey is OOIGGPLCGPLBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-19-14(17)12-10-15(2,3)16(18)13(12)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate?
ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-1-oxido-2-phenyl-3,4-dihydropyrrol-1-ium-3-carboxylate is sourced from PubChem (CID 6421903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).