1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate

C15H15NO4 — CID 75484329

IUPAC1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate
SMILESCC(OC(=O)C1=COCCC1)c1nc2ccccc2o1
InChIInChI=1S/C15H15NO4/c1-10(19-15(17)11-5-4-8-18-9-11)14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,9-10H,4-5,8H2,1H3
InChIKeyVSHDACIJXBPPDF-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.13
Rot. Bonds3

About 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate

1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 75484329) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID75484329
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate
SMILESCC(OC(=O)C1=COCCC1)c1nc2ccccc2o1
InChIInChI=1S/C15H15NO4/c1-10(19-15(17)11-5-4-8-18-9-11)14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,9-10H,4-5,8H2,1H3
InChIKeyVSHDACIJXBPPDF-UHFFFAOYSA-N
XLogP3.13
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate
CID 125143006
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 99780940
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
1-(1,3-benzoxazol-2-yl)ethyl 2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 75400665
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 99793916
[4-[1-(1,3-benzoxazol-2-yl)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 75498808
N-[1-(1,3-benzoxazol-2-yl)ethyl]cyclohexanecarboxamide
CID 110278943
cis-(1R,2S)-2-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]cyclohexane-1-carboxamide
CID 129429911
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 110278979
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate (CID 75484329) is 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate is CC(OC(=O)C1=COCCC1)c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is VSHDACIJXBPPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10(19-15(17)11-5-4-8-18-9-11)14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,9-10H,4-5,8H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate?
1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 75484329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).