3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one

C15H21NO3 — CID 117011629

IUPAC3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
SMILESCC(C)(C)c1ccc(N2CCC(CO)OC2=O)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)11-4-6-12(7-5-11)16-9-8-13(10-17)19-14(16)18/h4-7,13,17H,8-10H2,1-3H3
InChIKeyXHFAOFKEXXYXAJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.69
Rot. Bonds2

About 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one

3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one (PubChem CID 117011629) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
PubChem CID117011629
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
SMILESCC(C)(C)c1ccc(N2CCC(CO)OC2=O)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)11-4-6-12(7-5-11)16-9-8-13(10-17)19-14(16)18/h4-7,13,17H,8-10H2,1-3H3
InChIKeyXHFAOFKEXXYXAJ-UHFFFAOYSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one (CID 117011629) is 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one is CC(C)(C)c1ccc(N2CCC(CO)OC2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one?
The InChIKey is XHFAOFKEXXYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)11-4-6-12(7-5-11)16-9-8-13(10-17)19-14(16)18/h4-7,13,17H,8-10H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one?
3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117011629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).