2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate

C15H21NO3 — CID 23339450

IUPAC2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
SMILESCC(=O)Oc1cc2ccc1o2.CCC1CCCN1C
InChIInChI=1S/C8H6O3.C7H15N/c1-5(9)10-8-4-6-2-3-7(8)11-6;1-3-7-5-4-6-8(7)2/h2-4H,1H3;7H,3-6H2,1-2H3
InChIKeyNQEMDBVNUJWPFB-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.29
Rot. Bonds2

About 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate

2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate (PubChem CID 23339450) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate.

Molecular Properties

Compound Name2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
PubChem CID23339450
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
SMILESCC(=O)Oc1cc2ccc1o2.CCC1CCCN1C
InChIInChI=1S/C8H6O3.C7H15N/c1-5(9)10-8-4-6-2-3-7(8)11-6;1-3-7-5-4-6-8(7)2/h2-4H,1H3;7H,3-6H2,1-2H3
InChIKeyNQEMDBVNUJWPFB-UHFFFAOYSA-N
XLogP3.29
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
The IUPAC name of 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate (CID 23339450) is 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate.
What is the SMILES notation for 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
The canonical SMILES for 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate is CC(=O)Oc1cc2ccc1o2.CCC1CCCN1C.
What is the InChIKey of 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
The InChIKey is NQEMDBVNUJWPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C7H15N/c1-5(9)10-8-4-6-2-3-7(8)11-6;1-3-7-5-4-6-8(7)2/h2-4H,1H3;7H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate has a molecular weight of 263.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate is sourced from PubChem (CID 23339450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).