3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one

C9H17NO3 — CID 117011518

IUPAC3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one
SMILESCC(C)(C)N1CC(CO)COC1=O
InChIInChI=1S/C9H17NO3/c1-9(2,3)10-4-7(5-11)6-13-8(10)12/h7,11H,4-6H2,1-3H3
InChIKeyYOTWKFFWVGOMLV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds1

About 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one

3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one (PubChem CID 117011518) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one
PubChem CID117011518
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one
SMILESCC(C)(C)N1CC(CO)COC1=O
InChIInChI=1S/C9H17NO3/c1-9(2,3)10-4-7(5-11)6-13-8(10)12/h7,11H,4-6H2,1-3H3
InChIKeyYOTWKFFWVGOMLV-UHFFFAOYSA-N
XLogP0.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one (CID 117011518) is 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one is CC(C)(C)N1CC(CO)COC1=O.
What is the InChIKey of 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one?
The InChIKey is YOTWKFFWVGOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)10-4-7(5-11)6-13-8(10)12/h7,11H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one?
3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one has a molecular weight of 187.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(hydroxymethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117011518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).