2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole

C18H21NO3 — CID 141072002

IUPAC2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)cc(C23CCC4(CC2C3)OCCO4)c1
InChIInChI=1S/C18H21NO3/c1-2-13(16-19-6-7-20-16)10-14(3-1)17-4-5-18(12-15(17)11-17)21-8-9-22-18/h1-3,10,15H,4-9,11-12H2
InChIKeyYXELCXKEUMTVIU-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.65
Rot. Bonds2

About 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole

2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 141072002) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID141072002
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)cc(C23CCC4(CC2C3)OCCO4)c1
InChIInChI=1S/C18H21NO3/c1-2-13(16-19-6-7-20-16)10-14(3-1)17-4-5-18(12-15(17)11-17)21-8-9-22-18/h1-3,10,15H,4-9,11-12H2
InChIKeyYXELCXKEUMTVIU-UHFFFAOYSA-N
XLogP2.65
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole (CID 141072002) is 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole is c1cc(C2=NCCO2)cc(C23CCC4(CC2C3)OCCO4)c1.
What is the InChIKey of 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is YXELCXKEUMTVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-13(16-19-6-7-20-16)10-14(3-1)17-4-5-18(12-15(17)11-17)21-8-9-22-18/h1-3,10,15H,4-9,11-12H2.
What are the key properties of 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole?
2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 299.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 141072002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).