[5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate

C11H21NO5 — CID 163484820

IUPAC[5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1CNOC(CO)C1O
InChIInChI=1S/C11H21NO5/c1-3-7(4-2)11(15)16-8-5-12-17-9(6-13)10(8)14/h7-10,12-14H,3-6H2,1-2H3
InChIKeyCHRRYBCRUBWPIV-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.41
Rot. Bonds5

About [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate

[5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate (PubChem CID 163484820) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate
PubChem CID163484820
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name[5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1CNOC(CO)C1O
InChIInChI=1S/C11H21NO5/c1-3-7(4-2)11(15)16-8-5-12-17-9(6-13)10(8)14/h7-10,12-14H,3-6H2,1-2H3
InChIKeyCHRRYBCRUBWPIV-UHFFFAOYSA-N
XLogP-0.41
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate?
The IUPAC name of [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate (CID 163484820) is [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate.
What is the SMILES notation for [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate?
The canonical SMILES for [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate is CCC(CC)C(=O)OC1CNOC(CO)C1O.
What is the InChIKey of [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate?
The InChIKey is CHRRYBCRUBWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-3-7(4-2)11(15)16-8-5-12-17-9(6-13)10(8)14/h7-10,12-14H,3-6H2,1-2H3.
What are the key properties of [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate?
[5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate has a molecular weight of 247.29 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-(hydroxymethyl)oxazinan-4-yl] 2-ethylbutanoate is sourced from PubChem (CID 163484820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).