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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Related Compounds

3-(2,6-dimethylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011618
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
(5R)-3-(4-acetylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 15591327
3-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 143755381
3-(2-bromophenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011660
5-(hydroxymethyl)-3-(4-methylsulfinylphenyl)-1,3-oxazolidin-2-one
CID 13038088
N-[[3-(4-tert-butylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 110328314
6-(aminomethyl)-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 117010770
5-(hydroxymethyl)-3-[4-(methoxyamino)phenyl]-1,3-oxazolidin-2-one
CID 143663891
(5R)-5-(hydroxymethyl)-3-pyridin-4-yl-1,3-oxazolidin-2-one
CID 115056906
(5R)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 58756483

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).